1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 560705
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1(C(=O)CCC1)C1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)24-15-7-5-13(6-8-15)11-21-9-1-3-14(12-21)22-10-2-4-16(22)23/h5-8,14H,1-4,9-12H2
• InChIKey: ZYKVSKVVIFAAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-{1-[4-(trifluoromethoxy)benzyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82554513
• LogD (pH = 7.4): 2.5886574
• Log P: 3.2838604
• 摩尔折射率: 80.0678 cm^3
• 极化性: 31.804945 Å^3
• 极化表面积: 32.78 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: 2.68
• LOG S: -3.98
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5