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

• ChemBase编号: 607917
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H29FN4O2/c1-31-23-8-5-20(24(25)15-23)17-28-13-12-27(18-22(28)9-14-30)16-19-3-6-21(7-4-19)29-11-2-10-26-29/h2-8,10-11,15,22,30H,9,12-14,16-18H2,1H3
• InChIKey: SEJLZCMKPILOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-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): 0.4735776
• LogD (pH = 7.4): 2.2425144
• Log P: 2.9867094
• 摩尔折射率: 121.1326 cm^3
• 极化性: 46.834408 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: 4.03
• LOG S: -2.14
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7