4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 579093
• 分子式: C33H42N4O5
• 平均质量: 574.71038
• 单一同位素质量: 574.31552046
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C33H42N4O5/c1-41-26-12-11-24(29(21-26)42-2)22-37-32(39)27-9-6-10-28(30(27)33(37)40)35-15-13-23(14-16-35)31(38)36-19-17-34(18-20-36)25-7-4-3-5-8-25/h6,9-12,21,23,25H,3-5,7-8,13-20,22H2,1-2H3
• InChIKey: MRHQSZKPWFIREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-2-[(2,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-piperidinyl}-2-(2,4-dimethoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 摩尔折射率: 163.2409 cm^3
• 极化性: 61.76301 Å^3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2124171
• LogD (pH = 7.4): 2.985559
• Log P: 3.7941837

Provided by Chembridge

• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 5.2
• LOG S: -5.1