3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 339258
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: C1(=O)N(CC(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1cccc(c1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C19H23F3N2O3/c20-19(21,22)16-5-1-3-14(11-16)6-7-15-4-2-8-23(12-15)17(25)13-24-9-10-27-18(24)26/h1,3,5,11,15H,2,4,6-10,12-13H2
• InChIKey: JVOQJMJFULMCMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.385876
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0993516
• LogD (pH = 7.4): 3.0993516
• Log P: 3.0993516
• 摩尔折射率: 93.4984 cm^3
• 极化性: 35.164894 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5