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

• ChemBase编号: 861514
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(=O)(c1c(nccc1)O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1cccnc1O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)12-3-1-4-14(11-12)26-13-6-9-23(10-7-13)17(25)15-5-2-8-22-16(15)24/h1-5,8,11,13H,6-7,9-10H2,(H,22,24)
• InChIKey: QJROGZAFQYLPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.017905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.524486
• LogD (pH = 7.4): 3.5234864
• Log P: 3.5245178
• 摩尔折射率: 89.0252 cm^3
• 极化性: 32.795082 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4