N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 324841
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)CC1)CC)cc2)C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C18H24N4O2/c1-4-22-11-14(6-8-17(22)23)18(24)19-10-13-5-7-16-15(9-13)20-12(2)21(16)3/h5,7,9,14H,4,6,8,10-11H2,1-3H3,(H,19,24)
• InChIKey: UVOTZGXSFSDMDF-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-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.569241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.060721632
• LogD (pH = 7.4): 0.5763475
• Log P: 0.59830093
• 摩尔折射率: 92.1695 cm^3
• 极化性: 36.422215 Å^3
• 极化表面积: 67.23 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: 0.66
• LOG S: -2.16
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4