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

• ChemBase编号: 572857
• 分子式: C32H34N4O4
• 平均质量: 538.63676
• 单一同位素质量: 538.25800559
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(C)cccc3)CC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C32H34N4O4/c1-22-6-3-4-8-27(22)34-18-20-35(21-19-34)30(37)23-14-16-33(17-15-23)28-9-5-7-26-29(28)32(39)36(31(26)38)24-10-12-25(40-2)13-11-24/h3-13,23H,14-21H2,1-2H3
• InChIKey: BOLABVAVUFGPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.484827
• LogD (pH = 7.4): 4.490538
• Log P: 4.4906116
• 摩尔折射率: 156.4682 cm^3
• 极化性: 58.41554 Å^3
• 极化表面积: 73.4 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: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -6.02
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4