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

• ChemBase编号: 496630
• 分子式: C25H25N3O2S2
• 平均质量: 463.6149
• 单一同位素质量: 463.13881906
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(SC)cc2)CC1)Cc1cscc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C25H25N3O2S2/c1-31-20-7-5-18(6-8-20)15-26-10-12-27(13-11-26)22-4-2-3-21-23(22)25(30)28(24(21)29)16-19-9-14-32-17-19/h2-9,14,17H,10-13,15-16H2,1H3
• InChIKey: YXXBZKRWYJUXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0001252
• LogD (pH = 7.4): 4.506074
• Log P: 4.729868
• 摩尔折射率: 133.7801 cm^3
• 极化性: 49.82985 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -5.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5