1-(cyclohexylmethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 471544
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(n3ncnc3)cc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C22H29N5O2/c28-21-11-8-19(14-26(21)13-18-4-2-1-3-5-18)22(29)24-12-17-6-9-20(10-7-17)27-16-23-15-25-27/h6-7,9-10,15-16,18-19H,1-5,8,11-14H2,(H,24,29)
• InChIKey: CCZGDGQNQODAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6-oxo-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6-oxo-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-6-oxo-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.121978
• LogD (pH = 7.4): 2.1220748
• Log P: 2.122076
• Molar Refractivity: 112.4538 cm^3
• Polarizability: 43.259605 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.2
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6