4-{4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 568466
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OC)CC1)C(c1sccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C27H29N3O4S/c1-18(24-8-5-15-35-24)30-26(31)20-6-4-7-21(25(20)27(30)32)29-13-11-28(12-14-29)17-19-9-10-22(33-2)23(16-19)34-3/h4-10,15-16,18H,11-14,17H2,1-3H3
• InChIKey: YFEAENNBVHPWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3,4-dimethoxybenzyl)-1-piperazinyl]-2-[1-(2-thienyl)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): 2.7566328
• LogD (pH = 7.4): 4.1680055
• Log P: 4.335323
• 摩尔折射率: 138.1505 cm^3
• 极化性: 51.84203 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.36
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5