2-(1-methyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 635684
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(oc(cc1)C)c1cc(CN2CC(N(CC2)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C19H26N2O2/c1-15-6-7-19(23-15)17-5-3-4-16(12-17)13-21-10-9-20(2)18(14-21)8-11-22/h3-7,12,18,22H,8-11,13-14H2,1-2H3
• InChIKey: IDEGYXPBVRZGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-methyl-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-methyl-4-[3-(5-methyl-2-furyl)benzyl]-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): -0.7403761
• LogD (pH = 7.4): 1.0187703
• Log P: 2.0984204
• 摩尔折射率: 94.1555 cm^3
• 极化性: 37.619198 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -2.55
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5