2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 697904
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(Cc2c(cc(cc2)OC)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cnn(c1C)CCC
• InChI: InChI=1S/C22H33FN4O2/c1-4-8-27-17(2)19(13-24-27)14-25-9-10-26(20(16-25)7-11-28)15-18-5-6-21(29-3)12-22(18)23/h5-6,12-13,20,28H,4,7-11,14-16H2,1-3H3
• InChIKey: PFTODCNJCCNFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[(5-methyl-1-propyl-1H-pyrazol-4-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): 0.35244074
• LogD (pH = 7.4): 2.0153246
• Log P: 2.4076424
• 摩尔折射率: 126.0966 cm^3
• 极化性: 43.782005 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -2.01
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6