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

• ChemBase编号: 500526
• 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)N(c2ccccc2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N(c1ccccc1)C)CN(C)C
• InChI: InChI=1S/C20H30N6O/c1-5-26-18(15-23(2)3)21-22-19(26)16-11-13-25(14-12-16)20(27)24(4)17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3
• InChIKey: NQGQODLIIAAGNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.063128576
• LogD (pH = 7.4): 1.046909
• Log P: 1.0977213
• 摩尔折射率: 109.4299 cm^3
• 极化性: 41.001415 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0