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

• ChemBase编号: 853116
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: n1(nc(c(c1)CN1CC(O)CCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OC1CCCN(C1)Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O/c1-15-5-2-3-7-19(15)22-16(12-26-10-4-6-18(28)14-26)13-27(25-22)21-9-8-17(23)11-20(21)24/h2-3,5,7-9,11,13,18,28H,4,6,10,12,14H2,1H3
• InChIKey: LNPWVADUQVMUFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7707884
• LogD (pH = 7.4): 3.5292227
• Log P: 4.6078243
• 摩尔折射率: 106.7041 cm^3
• 极化性: 41.882256 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.52
• LOG S: -4.99
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4