2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 499108
• 分子式: C23H38FN3O
• 平均质量: 391.5657232
• 单一同位素质量: 391.29989107
• SMILES: N1(CC(N(CC1)CCC(C)C)CCO)C1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)C1CCN(CC1)c1ccc(cc1C)F
• InChI: InChI=1S/C23H38FN3O/c1-18(2)6-10-25-13-14-27(17-22(25)9-15-28)21-7-11-26(12-8-21)23-5-4-20(24)16-19(23)3/h4-5,16,18,21-22,28H,6-15,17H2,1-3H3
• InChIKey: SMFDUNBACDAAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[1-(4-fluoro-2-methylphenyl)-4-piperidinyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29808605
• LogD (pH = 7.4): 1.7670553
• Log P: 3.6518817
• 摩尔折射率: 116.4955 cm^3
• 极化性: 44.562897 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.97
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 6