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

• ChemBase ID: 646380
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)Nc2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C1CCCC1)Nc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O/c20-16-7-3-4-8-17(16)21-19(26)24-11-9-15(10-12-24)25-13-18(22-23-25)14-5-1-2-6-14/h3-4,7-8,13-15H,1-2,5-6,9-12H2,(H,21,26)
• InChIKey: HEZXSHLCNZUVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-(2-chlorophenyl)-4-(4-cyclopentyl-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): 3.585974
• LogD (pH = 7.4): 3.585969
• Log P: 3.5859778
• Molar Refractivity: 114.17 cm^3
• Polarizability: 38.81053 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: 2.28
• LOG S: -3.88
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3