1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 507561
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CN1CCCCC1=O
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)15-5-3-4-14(10-15)11-16-12-24(8-9-27-16)18(26)13-23-7-2-1-6-17(23)25/h3-5,10,16H,1-2,6-9,11-13H2
• InChIKey: BSINEAYVAGREKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-oxo-2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 1-(2-oxo-2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}ethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.430155
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9392776
• LogD (pH = 7.4): 1.9392776
• Log P: 1.9392776
• 摩尔折射率: 93.5418 cm^3
• 极化性: 35.233963 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.05
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4