2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 789809
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(n1)C
• InChI: InChI=1S/C21H28FN3O2/c1-16-4-3-5-18(23-16)14-24-9-10-25(19(15-24)8-11-26)13-17-6-7-20(27-2)12-21(17)22/h3-7,12,19,26H,8-11,13-15H2,1-2H3
• InChIKey: MIQCXBWTEKZGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(6-methyl-2-pyridinyl)methyl]-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): 0.23968016
• LogD (pH = 7.4): 1.712511
• Log P: 1.8960603
• 摩尔折射率: 104.6833 cm^3
• 极化性: 40.62814 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.44
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6