4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 645771
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2c(C(C)C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Nc1ccccc1C(C)C
• InChI: InChI=1S/C22H31N5O/c1-16(2)19-9-5-6-10-20(19)23-22(28)26-13-11-18(12-14-26)27-15-21(24-25-27)17-7-3-4-8-17/h5-6,9-10,15-18H,3-4,7-8,11-14H2,1-2H3,(H,23,28)
• InChIKey: HLOHISHZUAQRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide
• Synonyms: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4655075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2269387
• LogD (pH = 7.4): 4.226942
• Log P: 4.2269425
• Molar Refractivity: 123.556 cm^3
• Polarizability: 42.353466 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -4.07
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4