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

• ChemBase编号: 683343
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: c1(oc(cc1)CN1CC(N(CC1)C1CCN(CC1)C)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C23H32ClN3O2/c1-25-11-8-18(9-12-25)27-14-13-26(16-19(27)10-15-28)17-20-6-7-23(29-20)21-4-2-3-5-22(21)24/h2-7,18-19,28H,8-17H2,1H3
• InChIKey: UZGQSDRJOWTCFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1053743
• LogD (pH = 7.4): 0.17058524
• Log P: 2.4497108
• 摩尔折射率: 119.1392 cm^3
• 极化性: 47.709877 Å^3
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.79
• LOG S: -1.97
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6