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

• ChemBase编号: 858824
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(OC)ccc2)CC1)Cc1cscc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C25H25N3O3S/c1-31-20-5-2-4-18(14-20)15-26-9-11-27(12-10-26)22-7-3-6-21-23(22)25(30)28(24(21)29)16-19-8-13-32-17-19/h2-8,13-14,17H,9-12,15-16H2,1H3
• InChIKey: KYGFHLLQNQHSJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0736988
• LogD (pH = 7.4): 3.6555629
• Log P: 3.9439795
• 摩尔折射率: 127.4844 cm^3
• 极化性: 47.470627 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -4.15
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5