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

• ChemBase编号: 546942
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1nccn1c1cccc(c1)C
• InChI: InChI=1S/C25H31FN4O2/c1-19-4-3-5-21(14-19)30-10-9-27-25(30)18-28-11-12-29(22(17-28)8-13-31)16-20-6-7-23(32-2)15-24(20)26/h3-7,9-10,14-15,22,31H,8,11-13,16-18H2,1-2H3
• InChIKey: MUFRPWNZMHMUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(2-fluoro-4-methoxybenzyl)-4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]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): 1.5557561
• LogD (pH = 7.4): 3.0979273
• Log P: 3.250643
• 摩尔折射率: 135.0875 cm^3
• 极化性: 48.609245 Å^3
• 极化表面积: 53.76 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: 4.21
• LOG S: -2.13
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7