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

• ChemBase编号: 642377
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)C(=O)NC(C)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)n1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C20H29N5O3/c1-14(2)21-20(26)17-13-25(23-22-17)16-8-10-24(11-9-16)12-15-6-5-7-18(27-3)19(15)28-4/h5-7,13-14,16H,8-12H2,1-4H3,(H,21,26)
• InChIKey: MAJGACJKMUWAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.84326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63251925
• LogD (pH = 7.4): 1.1082774
• Log P: 1.6897165
• 摩尔折射率: 119.079 cm^3
• 极化性: 41.043438 Å^3

Provided by Chembridge

• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.71