dimethyl({4-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 730305
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C20H27N7O/c1-13-21-16-6-5-15(11-17(16)22-13)20(28)27-9-7-14(8-10-27)19-24-23-18(26(19)4)12-25(2)3/h5-6,11,14H,7-10,12H2,1-4H3,(H,21,22)
• InChIKey: SPHNPNPZANALEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 12.204133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0884818
• LogD (pH = 7.4): 0.17614622
• Log P: 0.23264566
• 摩尔折射率: 110.4553 cm^3
• 极化性: 42.056595 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -3.03
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4