1-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 720698
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(on1)CN1C(CCN2C(=O)CCC2)CCCC1)C(F)(F)F
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c16-15(17,18)14-19-12(24-20-14)10-22-7-2-1-4-11(22)6-9-21-8-3-5-13(21)23/h11H,1-10H2
• InChIKey: AIJFJVPSHVMGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0416538
• LogD (pH = 7.4): 1.8606205
• Log P: 1.8927854
• 摩尔折射率: 82.0416 cm^3
• 极化性: 30.117872 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.15
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6