2-cyclooctyl-4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 659116
• 分子式: C33H42N4O3
• 平均质量: 542.71158
• 单一同位素质量: 542.32569122
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)C)CC2)CC1)C1CCCCCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1
• InChI: InChI=1S/C33H42N4O3/c1-24-12-14-26(15-13-24)34-20-22-36(23-21-34)31(38)25-16-18-35(19-17-25)29-11-7-10-28-30(29)33(40)37(32(28)39)27-8-5-3-2-4-6-9-27/h7,10-15,25,27H,2-6,8-9,16-23H2,1H3
• InChIKey: HXCVJPRFGITXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclooctyl-4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-cyclooctyl-4-{4-[4-(4-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-cyclooctyl-4-(4-{[4-(4-methylphenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-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): 5.668942
• LogD (pH = 7.4): 5.6786075
• Log P: 5.6787324
• 摩尔折射率: 160.4436 cm^3
• 极化性: 59.936428 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.54
• LOG S: -7.95
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4