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

• ChemBase编号: 678846
• 分子式: C24H25FN2O3
• 平均质量: 408.4653032
• 单一同位素质量: 408.18492089
• SMILES: N1(C(=O)CN2C(=O)CCC2)CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)CN1CCCC1=O
• InChI: InChI=1S/C24H25FN2O3/c25-21-14-18(10-11-20(21)17-6-2-1-3-7-17)24(30)19-8-4-12-26(15-19)23(29)16-27-13-5-9-22(27)28/h1-3,6-7,10-11,14,19H,4-5,8-9,12-13,15-16H2
• InChIKey: UKELSBLQMIQFQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.221775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.535644
• LogD (pH = 7.4): 2.535644
• Log P: 2.535644
• 摩尔折射率: 112.2524 cm^3
• 极化性: 44.037132 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5