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

• ChemBase编号: 767258
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cccc(c1)F
• InChI: InChI=1S/C22H29FN2O2/c1-17-12-19(6-7-22(17)27-2)15-25-10-9-24(16-21(25)8-11-26)14-18-4-3-5-20(23)13-18/h3-7,12-13,21,26H,8-11,14-16H2,1-2H3
• InChIKey: HVHSXGYDWJONEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-1-(4-methoxy-3-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): 0.887493
• LogD (pH = 7.4): 2.6576788
• Log P: 3.4143121
• 摩尔折射率: 107.8121 cm^3
• 极化性: 41.52414 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: 4.34
• LOG S: -1.88
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6