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

• ChemBase编号: 357406
• 分子式: C29H39N3O5
• 平均质量: 509.63706
• 单一同位素质量: 509.28897136
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCC(C(=O)OCC)CC2)CC1)C1CCCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-2-37-29(36)21-14-18-31(19-15-21)26(33)20-12-16-30(17-13-20)24-11-7-10-23-25(24)28(35)32(27(23)34)22-8-5-3-4-6-9-22/h7,10-11,20-22H,2-6,8-9,12-19H2,1H3
• InChIKey: YVKUUHLJASCRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.558193
• LogD (pH = 7.4): 3.5583134
• Log P: 3.558315
• 摩尔折射率: 142.1524 cm^3
• 极化性: 53.763596 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.72
• LOG S: -7.24
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4