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

• ChemBase编号: 478857
• 分子式: C33H35N3O5
• 平均质量: 553.6481
• 单一同位素质量: 553.25767124
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2Cc3c(CC2)cccc3)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2C(=O)c3c(C2=O)c(ccc3)N2CCCC(C2)C(=O)N2CCc3c(C2)cccc3)ccc1OC
• InChI: InChI=1S/C33H35N3O5/c1-40-28-13-12-22(19-29(28)41-2)14-18-36-32(38)26-10-5-11-27(30(26)33(36)39)34-16-6-9-25(21-34)31(37)35-17-15-23-7-3-4-8-24(23)20-35/h3-5,7-8,10-13,19,25H,6,9,14-18,20-21H2,1-2H3
• InChIKey: VNZPMNIEORCTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-piperidinyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-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): 4.3566847
• LogD (pH = 7.4): 4.3567233
• Log P: 4.356724
• 摩尔折射率: 158.6998 cm^3
• 极化性: 59.49992 Å^3
• 极化表面积: 79.39 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: 5.34
• LOG S: -6.34
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5