ethyl 1-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 545954
• 分子式: C30H32F3N3O5
• 平均质量: 571.5873896
• 单一同位素质量: 571.2294058
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)OCC)CCC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H32F3N3O5/c1-2-41-29(40)21-7-5-13-35(18-21)26(37)20-11-14-34(15-12-20)24-10-4-9-23-25(24)28(39)36(27(23)38)17-19-6-3-8-22(16-19)30(31,32)33/h3-4,6,8-10,16,20-21H,2,5,7,11-15,17-18H2,1H3
• InChIKey: GFGFJSVGFOMICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(1,3-dioxo-2-{[3-(trifluoromethyl)phenyl]methyl}isoindol-4-yl)piperidine-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-{1,3-dioxo-2-[3-(trifluoromethyl)benzyl]-2,3-dihydro-1H-isoindol-4-yl}-4-piperidinyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.072583
• LogD (pH = 7.4): 4.0727034
• Log P: 4.072705
• 摩尔折射率: 146.9695 cm^3
• 极化性: 54.144962 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.04
• LOG S: -7.37
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5