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

• ChemBase编号: 592073
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(C(CN(Cc2c(c3occc3)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H33N3O2/c1-24-11-8-20(9-12-24)26-14-13-25(18-21(26)10-15-27)17-19-5-2-3-6-22(19)23-7-4-16-28-23/h2-7,16,20-21,27H,8-15,17-18H2,1H3
• InChIKey: RXGPNCQDPIHIMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8199673
• LogD (pH = 7.4): -0.62236375
• Log P: 1.9256651
• 摩尔折射率: 114.4569 cm^3
• 极化性: 45.867626 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
• Acid pKa: 15.921745

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -1.15
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6