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

• ChemBase编号: 404833
• 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)CC1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-2-37-29(36)22-13-17-31(18-14-22)26(33)21-11-15-30(16-12-21)24-10-6-9-23-25(24)28(35)32(27(23)34)19-20-7-4-3-5-8-20/h6,9-10,20-22H,2-5,7-8,11-19H2,1H3
• InChIKey: XHFQVEXMZVSBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]piperidine-4-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({1-[2-(cyclohexylmethyl)-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): 3.4286356
• LogD (pH = 7.4): 3.4287574
• Log P: 3.428759
• 摩尔折射率: 142.2822 cm^3
• 极化性: 53.763657 Å^3
• 极化表面积: 87.23 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: 3.87
• LOG S: -6.99
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5