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

• ChemBase编号: 645771
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-[2-(propan-2-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(4-cyclopentyl-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide
• 别名: 4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-N-(2-isopropylphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4655075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2269387
• LogD (pH = 7.4): 4.226942
• Log P: 4.2269425
• 摩尔折射率: 123.556 cm^3
• 极化性: 42.353466 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4