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

• ChemBase编号: 709010
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)NCc2ccc(cc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C20H30N6O/c1-15-5-7-16(8-6-15)13-21-20(27)26-11-9-17(10-12-26)19-23-22-18(25(19)4)14-24(2)3/h5-8,17H,9-14H2,1-4H3,(H,21,27)
• InChIKey: WFDIXZVLQPHVHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.995327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05828052
• LogD (pH = 7.4): 1.0458341
• Log P: 1.0971733
• 摩尔折射率: 109.6608 cm^3
• 极化性: 40.93497 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.28
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5