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

• ChemBase编号: 789065
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1([nH]c(=O)[nH]n1)C(=O)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(=O)[nH]1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H29N5O3/c1-3-25(19(26)18-21-20(27)23-22-18)14-16-7-5-10-24(13-16)11-9-15-6-4-8-17(12-15)28-2/h4,6,8,12,16H,3,5,7,9-11,13-14H2,1-2H3,(H2,21,22,23,27)
• InChIKey: DXEQHURHSPSITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.529138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2422193
• LogD (pH = 7.4): 0.2573617
• Log P: 0.5066983
• 摩尔折射率: 107.3258 cm^3
• 极化性: 41.0792 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: 1.08
• LOG S: -2.95
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 8