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3-(1-methylpiperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
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ChemBase ID:
470474
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Molecular Formular:
C20H31N3O
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Molecular Mass:
329.47964
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Monoisotopic Mass:
329.24671263
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SMILES and InChIs
SMILES:
N1(c2c(CCC1)cccc2)CCNC(=O)CCC1CN(CCC1)C
Canonical SMILES:
CN1CCCC(C1)CCC(=O)NCCN1CCCc2c1cccc2
InChI:
InChI=1S/C20H31N3O/c1-22-13-4-6-17(16-22)10-11-20(24)21-12-15-23-14-5-8-18-7-2-3-9-19(18)23/h2-3,7,9,17H,4-6,8,10-16H2,1H3,(H,21,24)
InChIKey:
YJSNBACSMWMIHB-UHFFFAOYSA-N
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Cite this record
CBID:470474 http://www.chembase.cn/molecule-470474.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1-methylpiperidin-3-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]propanamide
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IUPAC Traditional name
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N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-3-(1-methylpiperidin-3-yl)propanamide
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Synonyms
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N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-3-(1-methyl-3-piperidinyl)propanamide
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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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16.234983
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.505207
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LogD (pH = 7.4)
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1.0901196
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Log P
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2.7853594
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Molar Refractivity
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100.6162 cm3
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Polarizability
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38.45934 Å3
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Polar Surface Area
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35.58 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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2
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H Donor
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1
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Log P
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2.66
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LOG S
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-3.87
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Polar Surface Area
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35.58 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent