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

• ChemBase编号: 819604
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C(c1cc(C2(CCN(C(=O)CN3CCOCC3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CN1CCOCC1
• InChI: InChI=1S/C18H23F3N2O3/c19-18(20,21)15-3-1-2-14(12-15)17(25)4-6-23(7-5-17)16(24)13-22-8-10-26-11-9-22/h1-3,12,25H,4-11,13H2
• InChIKey: YXXBVIWZTLDSPQ-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-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 1-(4-morpholinylacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48885474
• LogD (pH = 7.4): 0.9245367
• Log P: 0.93421173
• 摩尔折射率: 90.963 cm^3
• 极化性: 34.30688 Å^3
• 极化表面积: 53.01 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: 1.5
• LOG S: -3.2
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4