1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 386734
• 分子式: C24H27FN2O2
• 平均质量: 394.4817832
• 单一同位素质量: 394.20565633
• SMILES: N1(C(=O)CCC1)CCN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C1CCCN1CCN1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1
• InChI: InChI=1S/C24H27FN2O2/c25-22-16-19(10-11-21(22)18-6-2-1-3-7-18)24(29)20-8-4-12-26(17-20)14-15-27-13-5-9-23(27)28/h1-3,6-7,10-11,16,20H,4-5,8-9,12-15,17H2
• InChIKey: IISFXVYMDORKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}ethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 16.32669
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4267871
• LogD (pH = 7.4): 3.0714574
• Log P: 3.4358957
• 摩尔折射率: 112.5713 cm^3
• 极化性: 44.35838 Å^3
• 极化表面积: 40.62 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6