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

• ChemBase编号: 752754
• 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)N2C(C(=O)OCC)CCCC2)CC1)C1CCCCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-2-37-29(36)24-13-7-8-17-31(24)26(33)20-15-18-30(19-16-20)23-14-9-12-22-25(23)28(35)32(27(22)34)21-10-5-3-4-6-11-21/h9,12,14,20-21,24H,2-8,10-11,13,15-19H2,1H3
• InChIKey: JCXDRLCHVNUWRK-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-2-carboxylate
• IUPAC传统名: ethyl 1-[1-(2-cycloheptyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperidine-2-carboxylate
• 别名: ethyl 1-{[1-(2-cycloheptyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0253882
• LogD (pH = 7.4): 4.0255084
• Log P: 4.02551
• 摩尔折射率: 141.7424 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: 5.34
• LOG S: -7.01
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4