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

• ChemBase编号: 489926
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)C)CC1)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C26H31N3O4/c1-18-15-19(8-9-23(18)32-2)16-27-10-12-28(13-11-27)22-7-3-6-21-24(22)26(31)29(25(21)30)17-20-5-4-14-33-20/h3,6-9,15,20H,4-5,10-14,16-17H2,1-2H3
• InChIKey: OHDHERCDFPTWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3795949
• LogD (pH = 7.4): 3.0169756
• Log P: 3.371075
• 摩尔折射率: 129.0619 cm^3
• 极化性: 48.325054 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 3.65
• LOG S: -4.53
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5