N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 561594
• 分子式: C17H22F4N2O
• 平均质量: 346.3629928
• 单一同位素质量: 346.16682621
• SMILES: C(c1c(CNC(=O)CCC2N(C)CCCC2)cc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(F)ccc1C(F)(F)F)CCC1CCCCN1C
• InChI: InChI=1S/C17H22F4N2O/c1-23-9-3-2-4-14(23)6-8-16(24)22-11-12-10-13(18)5-7-15(12)17(19,20)21/h5,7,10,14H,2-4,6,8-9,11H2,1H3,(H,22,24)
• InChIKey: FRHXFZCUTXIUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[5-fluoro-2-(trifluoromethyl)benzyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.47893
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.12198436
• LogD (pH = 7.4): 1.1551789
• Log P: 3.2657168
• 摩尔折射率: 84.8609 cm^3
• 极化性: 31.542953 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6