1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 846137
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nnc(c2)C(=O)NCC(C)C)cc(c1)OC
• InChI: InChI=1S/C21H31N5O3/c1-15(2)12-22-21(27)20-14-26(24-23-20)17-5-7-25(8-6-17)13-16-9-18(28-3)11-19(10-16)29-4/h9-11,14-15,17H,5-8,12-13H2,1-4H3,(H,22,27)
• InChIKey: LIDGBAMFLPYJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722072
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2684816
• LogD (pH = 7.4): 1.49082
• Log P: 2.1606367
• 摩尔折射率: 123.6558 cm^3
• 极化性: 42.87866 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.04
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5