2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 334894
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-2-19-25-10-12-26(19)15-20(28)27-11-4-6-17(14-27)9-8-16-5-3-7-18(13-16)21(22,23)24/h3,5,7,10,12-13,17H,2,4,6,8-9,11,14-15H2,1H3
• InChIKey: ZNAQGWZMHKGNKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1541276
• LogD (pH = 7.4): 3.9613152
• Log P: 4.136574
• 摩尔折射率: 102.5616 cm^3
• 极化性: 38.332085 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.1
• LOG S: -5.57
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7