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

• ChemBase编号: 326510
• 分子式: C18H19F3N2O3
• 平均质量: 368.3502696
• 单一同位素质量: 368.13477714
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1onc(c1)C
• InChI: InChI=1S/C18H19F3N2O3/c1-12-9-15(26-22-12)11-16(24)23-7-5-17(25,6-8-23)13-3-2-4-14(10-13)18(19,20)21/h2-4,9-10,25H,5-8,11H2,1H3
• InChIKey: QZDCQXGIQMTAIF-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-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 1-[(3-methyl-5-isoxazolyl)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5114654
• LogD (pH = 7.4): 1.5114701
• Log P: 1.5114702
• 摩尔折射率: 89.0924 cm^3
• 极化性: 32.850826 Å^3
• 极化表面积: 66.57 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: 1.6
• LOG S: -3.25
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4