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

• ChemBase编号: 606831
• 分子式: C32H33ClN4O4
• 平均质量: 573.08182
• 单一同位素质量: 572.21903324
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3ccc(cc3)OC)CC2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C32H33ClN4O4/c1-41-26-10-8-25(9-11-26)34-16-18-36(19-17-34)30(38)23-12-14-35(15-13-23)28-7-3-6-27-29(28)32(40)37(31(27)39)21-22-4-2-5-24(33)20-22/h2-11,20,23H,12-19,21H2,1H3
• InChIKey: BIDIAWPTAYYDLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-(4-{[4-(4-methoxyphenyl)-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): 4.6344075
• LogD (pH = 7.4): 4.6475787
• Log P: 4.6477494
• 摩尔折射率: 161.0668 cm^3
• 极化性: 60.00263 Å^3
• 极化表面积: 73.4 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: 4.49
• LOG S: -6.77
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5