{4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 541391
• 分子式: C11H17ClN2O2
• 平均质量: 244.71788
• 单一同位素质量: 244.09785547
• SMILES: N1(C(CN(Cc2oc(cc2)Cl)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccc(o1)Cl
• InChI: InChI=1S/C11H17ClN2O2/c1-13-4-5-14(6-9(13)8-15)7-10-2-3-11(12)16-10/h2-3,9,15H,4-8H2,1H3
• InChIKey: DIYSCHBLAKPKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(5-chloro-2-furyl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5532604
• LogD (pH = 7.4): 0.112848036
• Log P: 0.5107292
• 摩尔折射率: 63.8101 cm^3
• 极化性: 25.004452 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.67
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 3