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

• ChemBase编号: 474195
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(=O)(N1CC(N2C(=O)CCC2)CCC1)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)NC(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C22H24FN3O2/c23-18-5-1-4-17(14-18)16-8-10-19(11-9-16)24-22(28)25-12-2-6-20(15-25)26-13-3-7-21(26)27/h1,4-5,8-11,14,20H,2-3,6-7,12-13,15H2,(H,24,28)
• InChIKey: BNNWTTKMCQRFBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.358458
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0527964
• LogD (pH = 7.4): 3.052796
• Log P: 3.0527964
• 摩尔折射率: 107.1405 cm^3
• 极化性: 41.41732 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: 2.91
• LOG S: -4.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3