2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 335464
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: N1(C(CN(Cc2oc(cc2)c2cc(Cl)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(o1)c1cccc(c1)Cl
• InChI: InChI=1S/C23H32ClN3O2/c1-25-10-7-20(8-11-25)27-13-12-26(16-21(27)9-14-28)17-22-5-6-23(29-22)18-3-2-4-19(24)15-18/h2-6,15,20-21,28H,7-14,16-17H2,1H3
• InChIKey: IQZPLNCCQZCVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(3-chlorophenyl)furan-2-yl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[5-(3-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): -3.1294875
• LogD (pH = 7.4): 0.15034658
• Log P: 2.4497108
• 摩尔折射率: 119.1392 cm^3
• 极化性: 47.69564 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: 4.04
• LOG S: -2.07
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6