N-[(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

• ChemBase编号: 643160
• 分子式: C16H18F4N2O
• 平均质量: 330.3205328
• 单一同位素质量: 330.13552609
• SMILES: C(c1cc(CN2CC(=CCC2)CNC(=O)C)c(cc1)F)(F)(F)F
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H18F4N2O/c1-11(23)21-8-12-3-2-6-22(9-12)10-13-7-14(16(18,19)20)4-5-15(13)17/h3-5,7H,2,6,8-10H2,1H3,(H,21,23)
• InChIKey: OUEKFDHJNQYINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5,6-dihydro-2H-pyridin-3-yl)methyl]acetamide
• 别名: N-({1-[2-fluoro-5-(trifluoromethyl)benzyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.172821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2466599
• LogD (pH = 7.4): 2.2065098
• Log P: 2.2540998
• 摩尔折射率: 81.0534 cm^3
• 极化性: 29.476849 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.43
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4