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

• ChemBase编号: 701322
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(CN(Cc2cc3c(OCCO3)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H24N2O3/c1-17-5-6-18(12-14(17)4-7-19)11-13-2-3-15-16(10-13)21-9-8-20-15/h2-3,10,14,19H,4-9,11-12H2,1H3
• InChIKey: FNOGQTVPGFMWIB-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-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0127497
• LogD (pH = 7.4): -0.24060799
• Log P: 0.7045195
• 摩尔折射率: 82.4361 cm^3
• 极化性: 32.30776 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: 0.28
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4