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

• ChemBase编号: 391038
• 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(c3cc(OC)ccc3)CC2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCC(CC1)C(=O)N1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C34H38N4O5/c1-42-27-8-3-6-24(22-27)12-17-38-33(40)29-10-5-11-30(31(29)34(38)41)36-15-13-25(14-16-36)32(39)37-20-18-35(19-21-37)26-7-4-9-28(23-26)43-2/h3-11,22-23,25H,12-21H2,1-2H3
• InChIKey: ONKIWLWSVJLNAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-(4-{[4-(3-methoxyphenyl)-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): 4.1742363
• LogD (pH = 7.4): 4.174689
• Log P: 4.1746945
• 摩尔折射率: 167.4802 cm^3
• 极化性: 62.489788 Å^3
• 极化表面积: 82.63 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -6.81
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 6