2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 469608
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H32N2O3/c1-16(2)5-7-22-9-8-21(15-18(22)6-10-23)14-17-3-4-19-20(13-17)25-12-11-24-19/h3-4,13,16,18,23H,5-12,14-15H2,1-2H3
• InChIKey: SFKJLSVIKVAUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9470291
• LogD (pH = 7.4): 0.5801322
• Log P: 2.3154376
• 摩尔折射率: 100.8583 cm^3
• 极化性: 39.674606 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -0.96
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6