N-[2-(2,4-difluorophenyl)-1-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 762396
• 分子式: C28H33F2N3O3
• 平均质量: 497.5767264
• 单一同位素质量: 497.24899837
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC(C(N(C(=O)CC)C)Cc3c(cc(cc3)F)F)CC2)ccc1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C28H33F2N3O3/c1-3-26(34)31(2)25(17-20-9-10-22(29)18-24(20)30)19-11-14-32(15-12-19)28(36)21-6-4-7-23(16-21)33-13-5-8-27(33)35/h4,6-7,9-10,16,18-19,25H,3,5,8,11-15,17H2,1-2H3
• InChIKey: PKLZEAIZJNQSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[3-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[3-(2-oxo-1-pyrrolidinyl)benzoyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3731596
• LogD (pH = 7.4): 3.37316
• Log P: 3.37316
• 摩尔折射率: 134.4418 cm^3
• 极化性: 50.69116 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6