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5-chloro-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
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ChemBase ID:
341549
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Molecular Formular:
C17H18ClN3O3
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Molecular Mass:
347.79612
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Monoisotopic Mass:
347.10366913
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(=O)[nH]cc(c1)Cl
Canonical SMILES:
Clc1c[nH]c(=O)c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
InChI:
InChI=1S/C17H18ClN3O3/c18-13-7-15(16(22)20-9-13)17(23)21-6-2-4-14(10-21)24-11-12-3-1-5-19-8-12/h1,3,5,7-9,14H,2,4,6,10-11H2,(H,20,22)
InChIKey:
UBSZQMRCKHIGDC-UHFFFAOYSA-N
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Cite this record
CBID:341549 http://www.chembase.cn/molecule-341549.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-chloro-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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5-chloro-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
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Synonyms
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5-chloro-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one
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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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9.237252
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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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0.61828154
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LogD (pH = 7.4)
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0.67212313
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Log P
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0.67850065
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Molar Refractivity
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91.1618 cm3
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Polarizability
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34.583237 Å3
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Polar Surface Area
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71.53 Å2
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Rotatable Bonds
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4
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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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-0.61
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LOG S
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-1.23
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Polar Surface Area
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75.29 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