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6-[(2-ethylpiperidin-1-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
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ChemBase ID:
510134
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Molecular Formular:
C25H34N4O2
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Molecular Mass:
422.56306
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Monoisotopic Mass:
422.26817635
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SMILES and InChIs
SMILES:
c1(c(=O)[nH]c(cc1)CN1C(CC)CCCC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
Canonical SMILES:
CCC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
InChI:
InChI=1S/C25H34N4O2/c1-3-21-8-4-5-14-29(21)17-20-10-11-22(25(31)27-20)24(30)26-16-18-9-12-23-19(15-18)7-6-13-28(23)2/h9-12,15,21H,3-8,13-14,16-17H2,1-2H3,(H,26,30)(H,27,31)
InChIKey:
GHBFYJVOTKHUGX-UHFFFAOYSA-N
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Cite this record
CBID:510134 http://www.chembase.cn/molecule-510134.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(2-ethylpiperidin-1-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
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IUPAC Traditional name
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6-[(2-ethylpiperidin-1-yl)methyl]-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
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Synonyms
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6-[(2-ethyl-1-piperidinyl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.190841
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.024748744
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LogD (pH = 7.4)
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1.8084091
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Log P
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2.8239448
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Molar Refractivity
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127.9647 cm3
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Polarizability
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47.651836 Å3
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Polar Surface Area
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64.68 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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2
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Log P
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3.6
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LOG S
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-5.18
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Polar Surface Area
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68.44 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent