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

• ChemBase编号: 667974
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H25FN4O2/c24-18-5-3-4-16(14-18)11-13-28-15-17(8-9-22(28)29)23(30)25-12-10-21-26-19-6-1-2-7-20(19)27-21/h1-7,14,17H,8-13,15H2,(H,25,30)(H,26,27)
• InChIKey: IJDMHUXFJXAQET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1340597
• LogD (pH = 7.4): 2.3569217
• Log P: 2.3607676
• 摩尔折射率: 111.6939 cm^3
• 极化性: 43.99017 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.85
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7