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N-[(2-fluorophenyl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
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ChemBase ID:
863708
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Molecular Formular:
C19H25FN4O
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Molecular Mass:
344.4264032
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Monoisotopic Mass:
344.20123966
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SMILES and InChIs
SMILES:
c1(n(ccn1)C(C)C)C1CN(C(=O)NCc2c(F)cccc2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1nccn1C(C)C)NCc1ccccc1F
InChI:
InChI=1S/C19H25FN4O/c1-14(2)24-11-9-21-18(24)16-7-5-10-23(13-16)19(25)22-12-15-6-3-4-8-17(15)20/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3,(H,22,25)
InChIKey:
HFHRJSQKELBTAG-UHFFFAOYSA-N
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Cite this record
CBID:863708 http://www.chembase.cn/molecule-863708.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2-fluorophenyl)methyl]-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-[(2-fluorophenyl)methyl]-3-(1-isopropylimidazol-2-yl)piperidine-1-carboxamide
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Synonyms
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N-(2-fluorobenzyl)-3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinecarboxamide
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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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14.475163
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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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LogD (pH = 5.5)
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1.94656
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LogD (pH = 7.4)
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2.574223
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Log P
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2.6016328
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Molar Refractivity
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95.7635 cm3
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Polarizability
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36.349445 Å3
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Polar Surface Area
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50.16 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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2
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H Donor
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1
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Log P
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2.37
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LOG S
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-3.73
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Polar Surface Area
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50.16 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