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

• ChemBase编号: 699184
• 分子式: C24H22ClN3O2S
• 平均质量: 451.96838
• 单一同位素质量: 451.11212564
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(Cl)ccc2)CC1)Cc1cscc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C24H22ClN3O2S/c25-19-4-1-3-17(13-19)14-26-8-10-27(11-9-26)21-6-2-5-20-22(21)24(30)28(23(20)29)15-18-7-12-31-16-18/h1-7,12-13,16H,8-11,14-15H2
• InChIKey: DHWOJNMCPCGNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3-chlorobenzyl)-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): 3.2818007
• LogD (pH = 7.4): 4.583774
• Log P: 4.7056956
• 摩尔折射率: 125.826 cm^3
• 极化性: 46.825623 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.12
• LOG S: -5.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5