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

• ChemBase编号: 368824
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(CN(CC1)Cc1ccc(c2occc2)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H33N3O2/c1-24-11-8-21(9-12-24)26-14-13-25(18-22(26)10-15-27)17-19-4-6-20(7-5-19)23-3-2-16-28-23/h2-7,16,21-22,27H,8-15,17-18H2,1H3
• InChIKey: NXYQNOKTCVWXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(furan-2-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-(2-furyl)benzyl]-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): -3.766408
• LogD (pH = 7.4): -0.54814523
• Log P: 1.9256651
• 摩尔折射率: 114.4569 cm^3
• 极化性: 45.866425 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: 3.33
• LOG S: -1.51
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6