1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 466604
• 分子式: C32H46N4O4
• 平均质量: 550.73204
• 单一同位素质量: 550.35190597
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CC(C(=O)N(CC)CC)CCC2)CC1)C1CCCCCCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)CC
• InChI: InChI=1S/C32H46N4O4/c1-3-33(4-2)30(38)24-12-11-19-35(22-24)29(37)23-17-20-34(21-18-23)27-16-10-15-26-28(27)32(40)36(31(26)39)25-13-8-6-5-7-9-14-25/h10,15-16,23-25H,3-9,11-14,17-22H2,1-2H3
• InChIKey: YARJUQKNZBMZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidine-4-carbonyl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.009992
• LogD (pH = 7.4): 4.010113
• Log P: 4.0101147
• 摩尔折射率: 158.1945 cm^3
• 极化性: 59.709717 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: 5.39
• LOG S: -5.84
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4