4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 689908
• 分子式: C26H26F3N3O3
• 平均质量: 485.4981496
• 单一同位素质量: 485.19262637
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCC2)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C26H26F3N3O3/c27-26(28,29)19-8-3-6-17(14-19)15-32-24(34)20-9-4-10-21(22(20)25(32)35)31-13-5-7-18(16-31)23(33)30-11-1-2-12-30/h3-4,6,8-10,14,18H,1-2,5,7,11-13,15-16H2
• InChIKey: WXQQEIXCMUPOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]-2-[3-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.902651
• LogD (pH = 7.4): 3.9026892
• Log P: 3.9026897
• 摩尔折射率: 126.6109 cm^3
• 极化性: 45.963715 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.01
• LOG S: -6.22
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4