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

• ChemBase编号: 491030
• 分子式: C30H42N4O5
• 平均质量: 538.67828
• 单一同位素质量: 538.31552046
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)NC2CCN(C(=O)OCC)CC2)CC1)C1CCCCCCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C30H42N4O5/c1-2-39-30(38)33-19-15-22(16-20-33)31-27(35)21-13-17-32(18-14-21)25-12-8-11-24-26(25)29(37)34(28(24)36)23-9-6-4-3-5-7-10-23/h8,11-12,21-23H,2-7,9-10,13-20H2,1H3,(H,31,35)
• InChIKey: KZQRPSMFLYBITK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.115816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4330728
• LogD (pH = 7.4): 3.433193
• Log P: 3.4331944
• 摩尔折射率: 150.0516 cm^3
• 极化性: 56.747765 Å^3
• 极化表面积: 99.26 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: 1
• Log P: 4.67
• LOG S: -7.86
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4