2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyridin-3-ol

• ChemBase编号: 645855
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(=O)(c1ncccc1O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Oc1cccnc1C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-4-1-3-12(11-13)17(26)6-9-23(10-7-17)16(25)15-14(24)5-2-8-22-15/h1-5,8,11,24,26H,6-7,9-10H2
• InChIKey: GHNLVUMLRBWHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyridin-3-ol
• IUPAC传统名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl}pyridin-3-ol
• 别名: 2-({4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5232086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6259468
• LogD (pH = 7.4): 2.3934214
• Log P: 2.6300008
• 摩尔折射率: 88.582 cm^3
• 极化性: 32.739414 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3