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

• ChemBase编号: 365190
• 分子式: C22H29FN2O3
• 平均质量: 388.4756632
• 单一同位素质量: 388.21622102
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(cc2)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H29FN2O3/c1-27-20-6-3-17(4-7-20)14-24-10-11-25(19(16-24)9-12-26)15-18-5-8-21(28-2)13-22(18)23/h3-8,13,19,26H,9-12,14-16H2,1-2H3
• InChIKey: XJGKCRZHAZPHOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50178397
• LogD (pH = 7.4): 2.2238963
• Log P: 2.7432194
• 摩尔折射率: 109.2341 cm^3
• 极化性: 42.27861 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -0.74
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6