4-[3-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-cyclooctyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 838723
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCN(C(=O)C)CC2)CCC1)C1CCCCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C28H38N4O4/c1-20(33)29-15-17-30(18-16-29)26(34)21-9-8-14-31(19-21)24-13-7-12-23-25(24)28(36)32(27(23)35)22-10-5-3-2-4-6-11-22/h7,12-13,21-22H,2-6,8-11,14-19H2,1H3
• InChIKey: VEXQTUPJJIPMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-cyclooctyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(4-acetylpiperazine-1-carbonyl)piperidin-1-yl]-2-cyclooctylisoindole-1,3-dione
• 别名: 4-{3-[(4-acetyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-cyclooctyl-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6569536
• LogD (pH = 7.4): 2.656992
• Log P: 2.6569924
• 摩尔折射率: 139.0211 cm^3
• 极化性: 52.360264 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.8
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 3