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

• ChemBase编号: 391641
• 分子式: C19H30FN3O
• 平均质量: 335.4594032
• 单一同位素质量: 335.23729082
• SMILES: N1(C(CN(Cc2c(F)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H30FN3O/c1-21-9-6-17(7-10-21)23-12-11-22(15-18(23)8-13-24)14-16-4-2-3-5-19(16)20/h2-5,17-18,24H,6-15H2,1H3
• InChIKey: ITUCCCJAQLLKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-fluorobenzyl)-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): -3.681707
• LogD (pH = 7.4): -0.649678
• Log P: 1.360895
• 摩尔折射率: 97.1462 cm^3
• 极化性: 37.655605 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -0.37
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5