4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 533085
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(c(cc2)OC)C)C)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C27H33N3O4/c1-18-19(2)24(33-3)10-9-20(18)16-28-11-13-29(14-12-28)23-8-4-7-22-25(23)27(32)30(26(22)31)17-21-6-5-15-34-21/h4,7-10,21H,5-6,11-17H2,1-3H3
• InChIKey: LROXYNJSFFYEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-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): 1.6532619
• LogD (pH = 7.4): 3.3726041
• Log P: 3.8844962
• 摩尔折射率: 134.1031 cm^3
• 极化性: 50.088062 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.28
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5