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N-[4-(3-fluorophenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
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ChemBase ID:
321213
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Molecular Formular:
C22H24FN5O
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Molecular Mass:
393.4572632
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Monoisotopic Mass:
393.19648863
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SMILES and InChIs
SMILES:
C(=O)(C1CN(CCn2cnnc2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
Canonical SMILES:
O=C(C1CCCN(C1)CCn1cnnc1)Nc1ccc(cc1)c1cccc(c1)F
InChI:
InChI=1S/C22H24FN5O/c23-20-5-1-3-18(13-20)17-6-8-21(9-7-17)26-22(29)19-4-2-10-27(14-19)11-12-28-15-24-25-16-28/h1,3,5-9,13,15-16,19H,2,4,10-12,14H2,(H,26,29)
InChIKey:
VESLLYSMUZIMOD-UHFFFAOYSA-N
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Cite this record
CBID:321213 http://www.chembase.cn/molecule-321213.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[4-(3-fluorophenyl)phenyl]-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
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IUPAC Traditional name
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N-[4-(3-fluorophenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
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Synonyms
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N-(3'-fluorobiphenyl-4-yl)-1-[2-(4H-1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
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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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13.918912
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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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-0.45852482
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LogD (pH = 7.4)
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1.2367501
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Log P
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2.589892
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Molar Refractivity
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114.0026 cm3
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Polarizability
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43.094433 Å3
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Polar Surface Area
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63.05 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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4
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H Donor
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1
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Log P
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2.43
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LOG S
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-4.14
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Polar Surface Area
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63.05 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