4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 599690
• 分子式: C33H38N4O4
• 平均质量: 554.67922
• 单一同位素质量: 554.28930572
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C2CCN(CC2)Cc2ccccc2)CC1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C33H38N4O4/c1-40-29-12-11-25(21-30(29)41-2)23-37-32(38)27-9-6-10-28(31(27)33(37)39)36-19-17-35(18-20-36)26-13-15-34(16-14-26)22-24-7-4-3-5-8-24/h3-12,21,26H,13-20,22-23H2,1-2H3
• InChIKey: KESVKQQMWQLBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(1-benzylpiperidin-4-yl)piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(1-benzyl-4-piperidinyl)-1-piperazinyl]-2-(3,4-dimethoxybenzyl)-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): -0.32555807
• LogD (pH = 7.4): 2.1427732
• Log P: 4.0326724
• 摩尔折射率: 162.2929 cm^3
• 极化性: 61.339306 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.22
• LOG S: -4.15
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6