2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 353793
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1(C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C21H28FN3O2/c1-16-4-3-5-18(23-16)14-25-10-9-24(15-19(25)8-11-26)13-17-6-7-20(22)21(12-17)27-2/h3-7,12,19,26H,8-11,13-15H2,1-2H3
• InChIKey: QWVJFNKFEJNEGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(4-fluoro-3-methoxybenzyl)-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0710005
• LogD (pH = 7.4): 1.6445559
• Log P: 1.8960603
• 摩尔折射率: 104.6833 cm^3
• 极化性: 40.62867 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: 2.78
• LOG S: -1.47
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6