2-(1H-imidazol-1-yl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 744088
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cn3cncc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cn1cncc1
• InChI: InChI=1S/C21H27F3N4O/c1-26(20(29)15-28-11-8-25-16-28)13-18-5-3-9-27(14-18)10-7-17-4-2-6-19(12-17)21(22,23)24/h2,4,6,8,11-12,16,18H,3,5,7,9-10,13-15H2,1H3
• InChIKey: SADOZPMZLOLWEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1239685
• LogD (pH = 7.4): 0.9183709
• Log P: 2.616791
• 摩尔折射率: 107.1213 cm^3
• 极化性: 39.934074 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7