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N-{2-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
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ChemBase ID:
470635
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Molecular Formular:
C23H22FN3O2
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Molecular Mass:
391.4380832
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Monoisotopic Mass:
391.16960518
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SMILES and InChIs
SMILES:
C(=O)(Nc1cc2CN(Cc3c(cc(cc3)OC)F)CCc2cc1)c1ncccc1
Canonical SMILES:
COc1ccc(c(c1)F)CN1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
InChI:
InChI=1S/C23H22FN3O2/c1-29-20-8-6-17(21(24)13-20)14-27-11-9-16-5-7-19(12-18(16)15-27)26-23(28)22-4-2-3-10-25-22/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,26,28)
InChIKey:
LAWWPQDCSPGBCK-UHFFFAOYSA-N
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Cite this record
CBID:470635 http://www.chembase.cn/molecule-470635.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[(2-fluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
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IUPAC Traditional name
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N-{2-[(2-fluoro-4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
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Synonyms
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N-[2-(2-fluoro-4-methoxybenzyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-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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12.81271
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.6358237
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LogD (pH = 7.4)
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3.833047
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Log P
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3.9240975
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Molar Refractivity
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112.2071 cm3
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Polarizability
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41.884884 Å3
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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4.34
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LOG S
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-4.42
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Polar Surface Area
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54.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent