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

• ChemBase编号: 616553
• 分子式: C23H27N3O3S
• 平均质量: 425.54378
• 单一同位素质量: 425.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccs2)C)CC1)CC1OCCC1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CC1CCCO1)N1CCN(CC1)Cc1sccc1C
• InChI: InChI=1S/C23H27N3O3S/c1-16-7-13-30-20(16)15-24-8-10-25(11-9-24)19-6-2-5-18-21(19)23(28)26(22(18)27)14-17-4-3-12-29-17/h2,5-7,13,17H,3-4,8-12,14-15H2,1H3
• InChIKey: RKWFQRFFYVBMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-{4-[(3-methyl-2-thienyl)methyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-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): 0.94328153
• LogD (pH = 7.4): 2.7107036
• Log P: 3.4416275
• 摩尔折射率: 119.4886 cm^3
• 极化性: 44.47053 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.86
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5