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

• ChemBase编号: 489111
• 分子式: C24H35N3O2
• 平均质量: 397.5536
• 单一同位素质量: 397.27292738
• SMILES: c1(oc(cc1)C)c1c(CN2CC(N(CC2)C2CCN(CC2)C)CCO)cccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C24H35N3O2/c1-19-7-8-24(29-19)23-6-4-3-5-20(23)17-26-14-15-27(22(18-26)11-16-28)21-9-12-25(2)13-10-21/h3-8,21-22,28H,9-18H2,1-2H3
• InChIKey: FMOSXFOWKJMAJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1252265
• 摩尔折射率: 119.6066 cm^3
• 极化性: 47.633022 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
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.634079
• LogD (pH = 7.4): -0.4356601

Provided by Chembridge

• Log P: 3.53
• LOG S: -1.56
• 极化表面积: 43.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1