N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

• ChemBase编号: 425809
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(CCN2CC(CN(C(=O)C(=O)C)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(C(=O)C(=O)C)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-14(25)18(26)23(2)12-16-6-4-9-24(13-16)10-8-15-5-3-7-17(11-15)19(20,21)22/h3,5,7,11,16H,4,6,8-10,12-13H2,1-2H3
• InChIKey: SOYTWRBZEHAIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• IUPAC传统名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide
• 别名: N-methyl-2-oxo-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 18.76422
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3518803
• LogD (pH = 7.4): 2.1188898
• Log P: 3.1262298
• 摩尔折射率: 95.1169 cm^3
• 极化性: 35.475834 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7