1-{1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}pyrrolidin-2-one

• ChemBase编号: 783097
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)CCC1)C1CCN(C(=O)c2cc(c3ccc(cc3)F)ccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1cccc(c1)C(=O)N1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C22H23FN2O2/c23-19-8-6-16(7-9-19)17-3-1-4-18(15-17)22(27)24-13-10-20(11-14-24)25-12-2-5-21(25)26/h1,3-4,6-9,15,20H,2,5,10-14H2
• InChIKey: SQUVSXRLRPZXGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5418687
• LogD (pH = 7.4): 2.541869
• Log P: 2.541869
• 摩尔折射率: 102.9 cm^3
• 极化性: 40.07391 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3