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

• ChemBase编号: 672497
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(ccc2)C)CC1)CC1OCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C25H29N3O3/c1-18-5-2-6-19(15-18)16-26-10-12-27(13-11-26)22-9-3-8-21-23(22)25(30)28(24(21)29)17-20-7-4-14-31-20/h2-3,5-6,8-9,15,20H,4,7,10-14,16-17H2,1H3
• InChIKey: XNCGGWJMZVYGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2101326
• LogD (pH = 7.4): 2.9501884
• Log P: 3.5287461
• 摩尔折射率: 122.5987 cm^3
• 极化性: 45.799923 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: 3.73
• LOG S: -4.03
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5