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

• ChemBase编号: 657687
• 分子式: C34H38N4O5
• 平均质量: 582.68932
• 单一同位素质量: 582.28422034
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2CCN(c3c(C)cccc3)CC2)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C34H38N4O5/c1-23-7-4-5-9-27(23)36-17-19-37(20-18-36)32(39)25-13-15-35(16-14-25)28-10-6-8-26-31(28)34(41)38(33(26)40)22-24-11-12-29(42-2)30(21-24)43-3/h4-12,21,25H,13-20,22H2,1-3H3
• InChIKey: IZOGRGHVWIRCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3,4-dimethoxyphenyl)methyl]-4-{4-[4-(2-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(3,4-dimethoxybenzyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.393601
• LogD (pH = 7.4): 4.3993807
• Log P: 4.399455
• 摩尔折射率: 167.7664 cm^3
• 极化性: 62.41291 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -6.45
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5