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

• ChemBase编号: 540229
• 分子式: C29H31F3N4O5
• 平均质量: 572.5754496
• 单一同位素质量: 572.22465477
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C29H31F3N4O5/c1-2-41-28(40)35-15-13-34(14-16-35)25(37)20-9-11-33(12-10-20)23-8-4-7-22-24(23)27(39)36(26(22)38)18-19-5-3-6-21(17-19)29(30,31)32/h3-8,17,20H,2,9-16,18H2,1H3
• InChIKey: PKPIODGYWWUINP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3909767
• LogD (pH = 7.4): 3.391096
• Log P: 3.3910978
• 摩尔折射率: 145.9174 cm^3
• 极化性: 53.48763 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -7.2
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4