1-[2-(3-fluorophenyl)ethyl]-N-[2-(2-methylphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 424658
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c(C)cccc2)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCCc1ccccc1C
• InChI: InChI=1S/C23H27FN2O2/c1-17-5-2-3-7-19(17)11-13-25-23(28)20-9-10-22(27)26(16-20)14-12-18-6-4-8-21(24)15-18/h2-8,15,20H,9-14,16H2,1H3,(H,25,28)
• InChIKey: XKNISPBLCYMLSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5664127
• LogD (pH = 7.4): 3.566413
• Log P: 3.566413
• 摩尔折射率: 108.5532 cm^3
• 极化性: 41.44053 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7