ethyl 4-[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 711984
• 分子式: C26H34N4O5
• 平均质量: 482.57196
• 单一同位素质量: 482.25292021
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)OCC)CC2)CCC1)C1CCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCC1
• InChI: InChI=1S/C26H34N4O5/c1-2-35-26(34)28-15-13-27(14-16-28)23(31)18-7-6-12-29(17-18)21-11-5-10-20-22(21)25(33)30(24(20)32)19-8-3-4-9-19/h5,10-11,18-19H,2-4,6-9,12-17H2,1H3
• InChIKey: CQXRZCJXPNSXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-cyclopentyl-1,3-dioxoisoindol-4-yl)piperidine-3-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-cyclopentyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-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): 2.2993467
• LogD (pH = 7.4): 2.299385
• Log P: 2.2993855
• 摩尔折射率: 131.5903 cm^3
• 极化性: 49.411892 Å^3
• 极化表面积: 90.47 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: 5
• 质子供体: 0
• Log P: 4.78
• LOG S: -5.55
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3