1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 563545
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C24H26FN3O3/c25-21-5-2-1-4-18(21)15-27-16-19(9-12-22(27)29)24(31)26-14-17-7-10-20(11-8-17)28-13-3-6-23(28)30/h1-2,4-5,7-8,10-11,19H,3,6,9,12-16H2,(H,26,31)
• InChIKey: MWZNKJJSJVFMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.781705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8044484
• LogD (pH = 7.4): 1.8044484
• Log P: 1.8044485
• 摩尔折射率: 114.8762 cm^3
• 极化性: 43.851006 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.54
• LOG S: -4.38
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6