2-{1-methyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 479806
• 分子式: C13H22N2O2
• 平均质量: 238.32598
• 单一同位素质量: 238.16812795
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(o1)C
• InChI: InChI=1S/C13H22N2O2/c1-11-3-4-13(17-11)10-15-7-6-14(2)12(9-15)5-8-16/h3-4,12,16H,5-10H2,1-2H3
• InChIKey: YYMGKCIHRLHNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1199753
• LogD (pH = 7.4): -0.3469672
• Log P: 0.4511949
• 摩尔折射率: 69.0193 cm^3
• 极化性: 26.629612 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: 0.17
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4