[5-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 486042
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2c(c(OC)ccc2)OC)CC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C19H28N4O3/c1-22-17(20-21-18(22)13-24)11-14-7-9-23(10-8-14)12-15-5-4-6-16(25-2)19(15)26-3/h4-6,14,24H,7-13H2,1-3H3
• InChIKey: FNLNATBOOVUGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]methanol
• IUPAC传统名: [5-({1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-1,2,4-triazol-3-yl]methanol
• 别名: (5-{[1-(2,3-dimethoxybenzyl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839787
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9746516
• LogD (pH = 7.4): -0.20068185
• Log P: 0.63123953
• 摩尔折射率: 102.5497 cm^3
• 极化性: 38.731422 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -0.93
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7