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

• ChemBase编号: 788705
• 分子式: C30H41N3O5
• 平均质量: 523.66364
• 单一同位素质量: 523.30462143
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(C(=O)OCC)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H41N3O5/c1-2-38-30(37)21-15-18-31(19-16-21)27(34)22-10-9-17-32(20-22)25-14-8-13-24-26(25)29(36)33(28(24)35)23-11-6-4-3-5-7-12-23/h8,13-14,21-23H,2-7,9-12,15-20H2,1H3
• InChIKey: KLPYRWKOEQLIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-3-carbonyl]piperidine-4-carboxylate
• 别名: ethyl 1-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-3-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): 4.158752
• LogD (pH = 7.4): 4.1587906
• Log P: 4.158791
• 摩尔折射率: 146.5994 cm^3
• 极化性: 55.59966 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: 5.37
• LOG S: -7.61
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4