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

• ChemBase编号: 512127
• 分子式: C30H34FN3O5
• 平均质量: 535.6064632
• 单一同位素质量: 535.24824942
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CC(C(=O)OCC)CCC2)CCC1)CCc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C30H34FN3O5/c1-2-39-30(38)22-9-6-15-33(19-22)27(35)21-8-5-14-32(18-21)25-12-4-11-24-26(25)29(37)34(28(24)36)16-13-20-7-3-10-23(31)17-20/h3-4,7,10-12,17,21-22H,2,5-6,8-9,13-16,18-19H2,1H3
• InChIKey: LEWARDHENRFQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}piperidine-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxoisoindol-4-yl}piperidine-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(1-{2-[2-(3-fluorophenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}-3-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): 3.7820876
• LogD (pH = 7.4): 3.7821264
• Log P: 3.782127
• 摩尔折射率: 145.8132 cm^3
• 极化性: 54.565567 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: 5.71
• LOG S: -6.94
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6