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

• ChemBase编号: 779619
• 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)N2CC(C(=O)OCC)CCC2)CC1)CC1CCCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1
• InChI: InChI=1S/C29H39N3O5/c1-2-37-29(36)22-10-7-15-31(19-22)26(33)21-13-16-30(17-14-21)24-12-6-11-23-25(24)28(35)32(27(23)34)18-20-8-4-3-5-9-20/h6,11-12,20-22H,2-5,7-10,13-19H2,1H3
• InChIKey: QBWRXXYDMGDLCI-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-3-carboxylate
• IUPAC传统名: ethyl 1-{1-[2-(cyclohexylmethyl)-1,3-dioxoisoindol-4-yl]piperidine-4-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 1-({1-[2-(cyclohexylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-4-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): 3.5845432
• LogD (pH = 7.4): 3.584665
• Log P: 3.5846665
• 摩尔折射率: 142.1282 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: 5.04
• LOG S: -6.52
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5