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

• ChemBase编号: 646380
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(2-chlorophenyl)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chlorophenyl)-4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• 别名: N-(2-chlorophenyl)-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.069319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.585974
• LogD (pH = 7.4): 3.585969
• Log P: 3.5859778
• 摩尔折射率: 114.17 cm^3
• 极化性: 38.81053 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3