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

• ChemBase编号: 621363
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1n[nH]c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)12-26(20(27)19-22-21(28)24-23-19)13-16-8-10-25(11-9-16)14-17-6-4-5-7-18(17)29-3/h4-7,15-16H,8-14H2,1-3H3,(H2,22,23,24,28)
• InChIKey: UHDULYNKJBFRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4886827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39195237
• LogD (pH = 7.4): 1.1762578
• Log P: 1.370413
• 摩尔折射率: 111.6652 cm^3
• 极化性: 42.989147 Å^3
• 极化表面积: 86.27 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: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.39
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8