1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 687944
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: c1(cn(nc1)C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cn1ncc(c1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-11-13(10-21-22)12-23-7-5-16(24,6-8-23)14-3-2-4-15(9-14)17(18,19)20/h2-4,9-11,24H,5-8,12H2,1H3
• InChIKey: YKUGRKVTEHMSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19760403
• LogD (pH = 7.4): 1.5548395
• Log P: 2.1866527
• 摩尔折射率: 97.7043 cm^3
• 极化性: 31.996264 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: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.32
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4