2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 755709
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H28N2O4/c1-14(2)11-20-6-7-21(12-16(20)5-8-22)19(23)10-15-3-4-17-18(9-15)25-13-24-17/h3-4,9,14,16,22H,5-8,10-13H2,1-2H3
• InChIKey: BUNQDGQTTOEDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]ethanone
• 别名: 2-[4-(1,3-benzodioxol-5-ylacetyl)-1-isobutyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1424719
• LogD (pH = 7.4): 0.628202
• Log P: 1.3956846
• 摩尔折射率: 95.3703 cm^3
• 极化性: 37.52365 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 2.09
• LOG S: -3.53
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6