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

• ChemBase编号: 636222
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H30N2O3/c1-15(2)12-21-7-6-20(14-17(21)5-8-22)13-16-3-4-18-19(11-16)24-10-9-23-18/h3-4,11,15,17,22H,5-10,12-14H2,1-2H3
• InChIKey: BNVFQMZIAHNVBM-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-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-isobutyl-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): -1.3003078
• LogD (pH = 7.4): 0.24315108
• Log P: 1.9488226
• 摩尔折射率: 96.1803 cm^3
• 极化性: 37.83219 Å^3
• 极化表面积: 45.17 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: 3.47
• LOG S: -0.55
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5