4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 788121
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)N(C)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-21(2)18(25)24-12-8-15(9-13-24)17-20-19-16(22(17)3)14-23-10-6-4-5-7-11-23/h15H,4-14H2,1-3H3
• InChIKey: KNYYTGCGTIJIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4883076
• LogD (pH = 7.4): 0.09152767
• Log P: 0.3778897
• 摩尔折射率: 101.6467 cm^3
• 极化性: 38.06626 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.38
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3