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

• ChemBase编号: 484064
• 分子式: C25H25N3O4S
• 平均质量: 463.5487
• 单一同位素质量: 463.1565773
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc(cc2)OC)O)CC1)Cc1cscc1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C25H25N3O4S/c1-32-19-6-5-18(22(29)13-19)15-26-8-10-27(11-9-26)21-4-2-3-20-23(21)25(31)28(24(20)30)14-17-7-12-33-16-17/h2-7,12-13,16,29H,8-11,14-15H2,1H3
• InChIKey: XRVQEXJDHSFPTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.826738
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3140371
• LogD (pH = 7.4): 3.0138612
• Log P: 3.28715
• 摩尔折射率: 129.4653 cm^3
• 极化性: 48.0936 Å^3
• 极化表面积: 73.32 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: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.4
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5