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

• ChemBase编号: 836382
• 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)NCc2ccccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)NCc1ccccc1)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-4-26-18(15-24(2)3)22-23-19(26)17-10-12-25(13-11-17)20(27)21-14-16-8-6-5-7-9-16/h5-9,17H,4,10-15H2,1-3H3,(H,21,27)
• InChIKey: HTMFHLFYTYYFTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.974441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094032876
• LogD (pH = 7.4): 0.88974756
• Log P: 0.9405599
• 摩尔折射率: 109.3682 cm^3
• 极化性: 41.011864 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: 1.68
• LOG S: -3.34
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6