N-(2-chlorophenyl)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 718539
• Molecular Formular: C20H26ClN5O
• Molecular Mass: 387.90634
• Monoisotopic Mass: 387.18258816
• SMILES: n1n(cc(n1)C1CCCCC1)C1CCN(C(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN5O/c21-17-8-4-5-9-18(17)22-20(27)25-12-10-16(11-13-25)26-14-19(23-24-26)15-6-2-1-3-7-15/h4-5,8-9,14-16H,1-3,6-7,10-13H2,(H,22,27)
• InChIKey: NFIRZEZMBRHZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-4-(4-cyclohexyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.069319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0305424
• LogD (pH = 7.4): 4.0305376
• Log P: 4.0305467
• Molar Refractivity: 118.771 cm^3
• Polarizability: 40.646606 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -4.46
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3