2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 834444
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C22H24FN3O2/c23-17-11-9-16(10-12-17)20-7-1-2-13-26(20)22(28)24-18-5-3-6-19(15-18)25-14-4-8-21(25)27/h3,5-6,9-12,15,20H,1-2,4,7-8,13-14H2,(H,24,28)
• InChIKey: DJZWYFDQLRPDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.079439
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4308505
• LogD (pH = 7.4): 3.4308496
• Log P: 3.4308505
• 摩尔折射率: 106.9065 cm^3
• 极化性: 40.069218 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3