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

• ChemBase编号: 669819
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(OC)ccc2)CC1)C(c1sccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1cccs1)C
• InChI: InChI=1S/C26H27N3O3S/c1-18(23-10-5-15-33-23)29-25(30)21-8-4-9-22(24(21)26(29)31)28-13-11-27(12-14-28)17-19-6-3-7-20(16-19)32-2/h3-10,15-16,18H,11-14,17H2,1-2H3
• InChIKey: CRYOLWOCJZMAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methoxyphenyl)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-methoxyphenyl)methyl]piperazin-1-yl}-2-[1-(thiophen-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-methoxybenzyl)-1-piperazinyl]-2-[1-(2-thienyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6232548
• LogD (pH = 7.4): 4.20485
• Log P: 4.492994
• 摩尔折射率: 131.6873 cm^3
• 极化性: 49.312294 Å^3

Provided by Chembridge

• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.46