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

• ChemBase编号: 516644
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(=O)(N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CC1COCCN1
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)14-3-1-2-13(10-14)17(25)4-7-23(8-5-17)16(24)11-15-12-26-9-6-22-15/h1-3,10,15,22,25H,4-9,11-12H2
• InChIKey: JHTQDELRWKRAHW-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-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(morpholin-3-yl)ethanone
• 别名: 1-(3-morpholinylacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4406852
• LogD (pH = 7.4): 0.27582833
• Log P: 0.8479436
• 摩尔折射率: 90.0379 cm^3
• 极化性: 34.30688 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 0.46
• LOG S: -2.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4