2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 722338
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cnc(nc2)c2cc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C26H31FN4O2/c1-19-4-3-5-21(12-19)26-28-14-20(15-29-26)16-30-9-10-31(23(18-30)8-11-32)17-22-6-7-24(33-2)13-25(22)27/h3-7,12-15,23,32H,8-11,16-18H2,1-2H3
• InChIKey: FTHWMUJWAGGGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8833953
• LogD (pH = 7.4): 3.4775636
• Log P: 3.7757404
• 摩尔折射率: 139.8875 cm^3
• 极化性: 50.008835 Å^3
• 极化表面积: 61.72 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: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -2.48
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 7