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

• ChemBase编号: 435282
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C22H29FN2O2/c1-17-5-3-4-6-18(17)15-25-11-10-24(16-20(25)9-12-26)14-19-7-8-21(27-2)13-22(19)23/h3-8,13,20,26H,9-12,14-16H2,1-2H3
• InChIKey: JEKYPZKFYLJECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-fluoro-4-methoxybenzyl)-1-(2-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): 0.61288863
• LogD (pH = 7.4): 2.3768044
• Log P: 3.4143121
• 摩尔折射率: 107.8121 cm^3
• 极化性: 41.52332 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: 4.43
• LOG S: -1.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6