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

• ChemBase编号: 410335
• 分子式: C23H25FN4O2
• 平均质量: 408.4686032
• 单一同位素质量: 408.19615428
• SMILES: c1(nc2c(n1C)cccc2)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H25FN4O2/c1-27-20-8-3-2-7-19(20)26-21(27)14-25-23(30)17-9-10-22(29)28(15-17)12-11-16-5-4-6-18(24)13-16/h2-8,13,17H,9-12,14-15H2,1H3,(H,25,30)
• InChIKey: TWJFUBQZSXTWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.980537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.253022
• LogD (pH = 7.4): 2.346092
• Log P: 2.347431
• 摩尔折射率: 111.8912 cm^3
• 极化性: 43.909264 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6