1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 481471
• 分子式: C22H34N6O3
• 平均质量: 430.54376
• 单一同位素质量: 430.26923898
• SMILES: c1(nnn(c1)C1CCN(Cc2c(c(c(cc2)OC)C)OC)CC1)C(=O)NCCN(C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCC(CC1)n1nnc(c1)C(=O)NCCN(C)C
• InChI: InChI=1S/C22H34N6O3/c1-16-20(30-4)7-6-17(21(16)31-5)14-27-11-8-18(9-12-27)28-15-19(24-25-28)22(29)23-10-13-26(2)3/h6-7,15,18H,8-14H2,1-5H3,(H,23,29)
• InChIKey: YARCEDJCQIXNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2,4-dimethoxy-3-methylphenyl)methyl]piperidin-4-yl}-N-[2-(dimethylamino)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,4-dimethoxy-3-methylbenzyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709092
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.869627
• LogD (pH = 7.4): -0.36157975
• Log P: 1.4483993
• 摩尔折射率: 132.9719 cm^3
• 极化性: 46.17132 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 6