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

• ChemBase编号: 492757
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c([nH]c2c1cccc2)CCN(C(=O)C1CN(C(=O)CC1)CCOC)CC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(CCc1nc2c([nH]1)cccc2)CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23(11-10-18-21-16-6-4-5-7-17(16)22-18)20(26)15-8-9-19(25)24(14-15)12-13-27-2/h4-7,15H,3,8-14H2,1-2H3,(H,21,22)
• InChIKey: JGNGTMQLAUOIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-1-(2-methoxyethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.805584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51181203
• LogD (pH = 7.4): 0.7345958
• Log P: 0.73843986
• 摩尔折射率: 102.7987 cm^3
• 极化性: 40.962505 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8