2-(2,3-dihydro-1H-isoindol-2-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 623822
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: N1(CC(=O)N2CCN(C3CCN(CC3)C)CC2)Cc2c(C1)cccc2
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H30N4O/c1-21-8-6-19(7-9-21)23-10-12-24(13-11-23)20(25)16-22-14-17-4-2-3-5-18(17)15-22/h2-5,19H,6-16H2,1H3
• InChIKey: ZXGMOSCZPAVZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
• 别名: 2-{2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl}isoindoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.1762724
• LogD (pH = 7.4): -1.1350963
• Log P: 0.6581884
• 摩尔折射率: 102.3567 cm^3
• 极化性: 39.714577 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.23
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3