1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 369997
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: n1(CC(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)nccc1C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cn1nccc1C
• InChI: InChI=1S/C18H20F3N3O2/c1-13-5-8-22-24(13)12-16(25)23-9-6-17(26,7-10-23)14-3-2-4-15(11-14)18(19,20)21/h2-5,8,11,26H,6-7,9-10,12H2,1H3
• InChIKey: HJHZJINSSORPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5628872
• LogD (pH = 7.4): 1.5632057
• Log P: 1.5632099
• 摩尔折射率: 102.0115 cm^3
• 极化性: 33.609287 Å^3
• 极化表面积: 58.36 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: 2.12
• LOG S: -3.69
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4