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

• ChemBase编号: 332961
• 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)cccc2N1CC(C(=O)N2CCN(c3cc(Cl)ccc3)CC2)CCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCCC(C1)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C32H33ClN4O4/c1-41-26-12-10-22(11-13-26)20-37-31(39)27-8-3-9-28(29(27)32(37)40)36-14-4-5-23(21-36)30(38)35-17-15-34(16-18-35)25-7-2-6-24(33)19-25/h2-3,6-13,19,23H,4-5,14-18,20-21H2,1H3
• InChIKey: JHXIERVVTOURTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-2-(4-methoxybenzyl)-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): 4.8035684
• LogD (pH = 7.4): 4.8036556
• Log P: 4.803657
• 摩尔折射率: 160.9128 cm^3
• 极化性: 60.00412 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: 5.64
• LOG S: -7.68
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5