3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 385183
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)NCCc2ccccc2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)15-18-22-23-19(25(18)3)17-10-7-13-26(14-17)20(27)21-12-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15H2,1-3H3,(H,21,27)
• InChIKey: QTDUHLDLIOBLMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2-phenylethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.065109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.009332168
• LogD (pH = 7.4): 0.9771337
• Log P: 1.0283207
• 摩尔折射率: 109.2206 cm^3
• 极化性: 41.01401 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6