5-(morpholine-4-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 465584
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: N1(C(=O)CCC(C(=O)N2CCOCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H21F3N2O3/c19-18(20,21)15-3-1-2-13(10-15)11-23-12-14(4-5-16(23)24)17(25)22-6-8-26-9-7-22/h1-3,10,14H,4-9,11-12H2
• InChIKey: PLEKVHOIRLOTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholine-4-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(morpholine-4-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(4-morpholinylcarbonyl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4915178
• LogD (pH = 7.4): 1.491518
• Log P: 1.491518
• 摩尔折射率: 89.1179 cm^3
• 极化性: 33.418118 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -1.77
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3