2-hydroxy-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methylbutan-1-one

• ChemBase编号: 393482
• 分子式: C17H22F3NO3
• 平均质量: 345.3566896
• 单一同位素质量: 345.15517823
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)C(C(C)C)O
• Canonical SMILES: CC(C(C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)O)C
• InChI: InChI=1S/C17H22F3NO3/c1-11(2)14(22)15(23)21-8-6-16(24,7-9-21)12-4-3-5-13(10-12)17(18,19)20/h3-5,10-11,14,22,24H,6-9H2,1-2H3
• InChIKey: MYLHTCPISHCECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-3-methylbutan-1-one
• 别名: 1-(2-hydroxy-3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 12.904226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9002252
• LogD (pH = 7.4): 1.9002237
• Log P: 1.9002252
• 摩尔折射率: 83.6512 cm^3
• 极化性: 31.598534 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.0
• LOG S: -3.43
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4