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

• ChemBase编号: 567894
• 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(c(cc2)OC)OC)CC1)C(=O)NCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)12-22-21(27)18-14-26(24-23-18)17-7-9-25(10-8-17)13-16-5-6-19(28-3)20(11-16)29-4/h5-6,11,14-15,17H,7-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: UPDGRPDBDLWHCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.27991423
• LogD (pH = 7.4): 1.4809376
• Log P: 2.1606367
• 摩尔折射率: 123.6558 cm^3
• 极化性: 42.880116 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: 1.67
• LOG S: -3.94
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5