N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide

• ChemBase编号: 405035
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(n(c2c1cc(CNC(=O)C1(CN(CCC1)CC)C)cc2)C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C19H28N4O/c1-5-23-10-6-9-19(3,13-23)18(24)20-12-15-7-8-17-16(11-15)21-14(2)22(17)4/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: RMVCHHNCYXNTFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-ethyl-3-methylpiperidine-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-ethyl-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.755833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9725968
• LogD (pH = 7.4): -0.23947427
• Log P: 2.1062155
• 摩尔折射率: 97.045 cm^3
• 极化性: 38.60384 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4