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

• ChemBase编号: 749419
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: N1(C(=O)CCC1)CC1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)25-16-7-5-14(6-8-16)11-22-9-1-3-15(12-22)13-23-10-2-4-17(23)24/h5-8,15H,1-4,9-13H2
• InChIKey: FCFFGZDWACGXIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45468098
• LogD (pH = 7.4): 2.206223
• Log P: 3.3286152
• 摩尔折射率: 85.0078 cm^3
• 极化性: 33.624275 Å^3
• 极化表面积: 32.78 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: 2.81
• LOG S: -4.2
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6