(1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol

• ChemBase编号: 336541
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C22H23F2N3O/c23-18-6-7-19(20(24)12-18)21-17(13-25-26-21)14-27-10-8-16(9-11-27)22(28)15-4-2-1-3-5-15/h1-7,12-13,16,22,28H,8-11,14H2,(H,25,26)
• InChIKey: MQTZSRSXOUCATO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol
• IUPAC传统名: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol
• 别名: (1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.899949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5282865
• LogD (pH = 7.4): 3.3009086
• Log P: 4.100207
• 摩尔折射率: 106.3102 cm^3
• 极化性: 41.28234 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.38
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5