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

• ChemBase编号: 314503
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H28N2O3/c1-14(2)20-7-6-19(13-16(20)5-8-21)12-15-3-4-17-18(11-15)23-10-9-22-17/h3-4,11,14,16,21H,5-10,12-13H2,1-2H3
• InChIKey: JWSMUCYAEBDXHW-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-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-isopropylpiperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-isopropyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6066939
• LogD (pH = 7.4): 0.07086149
• Log P: 1.4779024
• 摩尔折射率: 91.6035 cm^3
• 极化性: 35.990204 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -0.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4