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

• ChemBase编号: 501072
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C22H29FN2O2/c1-17-3-5-18(6-4-17)15-25-11-10-24(16-20(25)9-12-26)14-19-7-8-21(23)22(13-19)27-2/h3-8,13,20,26H,9-12,14-16H2,1-2H3
• InChIKey: MPOVRIQAFAHQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71865356
• LogD (pH = 7.4): 2.4917781
• Log P: 3.4143121
• 摩尔折射率: 107.8121 cm^3
• 极化性: 41.523598 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -1.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6