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

• ChemBase编号: 671813
• 分子式: C29H40N4O5
• 平均质量: 524.6517
• 单一同位素质量: 524.2998704
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(C(=O)OCC)CC2)CC1)C1CCCCCCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C29H40N4O5/c1-2-38-29(37)32-19-17-31(18-20-32)26(34)21-13-15-30(16-14-21)24-12-8-11-23-25(24)28(36)33(27(23)35)22-9-6-4-3-5-7-10-22/h8,11-12,21-22H,2-7,9-10,13-20H2,1H3
• InChIKey: VZETXVRHYIQZJQ-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-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4770625
• LogD (pH = 7.4): 3.4771824
• Log P: 3.477184
• 摩尔折射率: 145.5473 cm^3
• 极化性: 54.91269 Å^3
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5
• 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: -6.88
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3