2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 784461
• 分子式: C18H24F2N4O
• 平均质量: 350.4061664
• 单一同位素质量: 350.19181785
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cc(c(cc2)F)F)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H24F2N4O/c1-22-10-15(9-21-22)11-23-5-6-24(16(13-23)4-7-25)12-14-2-3-17(19)18(20)8-14/h2-3,8-10,16,25H,4-7,11-13H2,1H3
• InChIKey: QJWCLAQMOXIRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31744853
• LogD (pH = 7.4): 1.3005089
• Log P: 1.629124
• 摩尔折射率: 105.4275 cm^3
• 极化性: 35.5142 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -1.86
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6