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6-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
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ChemBase ID:
470132
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Molecular Formular:
C21H26FN3O
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Molecular Mass:
355.4490432
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Monoisotopic Mass:
355.20599069
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SMILES and InChIs
SMILES:
N1(c2ncc(C(=O)N(C)C)cc2)CC(CCc2cc(F)ccc2)CCC1
Canonical SMILES:
Fc1cccc(c1)CCC1CCCN(C1)c1ccc(cn1)C(=O)N(C)C
InChI:
InChI=1S/C21H26FN3O/c1-24(2)21(26)18-10-11-20(23-14-18)25-12-4-6-17(15-25)9-8-16-5-3-7-19(22)13-16/h3,5,7,10-11,13-14,17H,4,6,8-9,12,15H2,1-2H3
InChIKey:
GTIFUVQKGXWAJR-UHFFFAOYSA-N
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Cite this record
CBID:470132 http://www.chembase.cn/molecule-470132.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
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IUPAC Traditional name
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6-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-N,N-dimethylpyridine-3-carboxamide
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Synonyms
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6-{3-[2-(3-fluorophenyl)ethyl]-1-piperidinyl}-N,N-dimethylnicotinamide
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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)
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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4.049582
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LogD (pH = 7.4)
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4.1358223
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Log P
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4.137049
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Molar Refractivity
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103.642 cm3
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Polarizability
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38.417618 Å3
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Polar Surface Area
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36.44 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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2
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H Donor
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0
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Log P
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3.41
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LOG S
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-4.7
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Polar Surface Area
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36.44 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