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

• ChemBase编号: 484922
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H24F3N3O/c1-3-25-13-15(14(2)23-25)12-24-9-7-18(26,8-10-24)16-5-4-6-17(11-16)19(20,21)22/h4-6,11,13,26H,3,7-10,12H2,1-2H3
• InChIKey: KZYCDOUECQYIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1-ethyl-3-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): 0.16478884
• LogD (pH = 7.4): 1.9333837
• Log P: 2.6748307
• 摩尔折射率: 107.0444 cm^3
• 极化性: 35.567596 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 1.75
• LOG S: -2.37
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5