3-(1-ethyl-1H-imidazol-2-yl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 585424
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: C(=O)(N1CC(c2n(ccn2)CC)CCC1)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cc(ccc1C)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O/c1-3-24-10-8-23-17(24)14-5-4-9-25(12-14)18(26)16-11-15(19(20,21)22)7-6-13(16)2/h6-8,10-11,14H,3-5,9,12H2,1-2H3
• InChIKey: XPAKBCFYJJRZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-(1-ethylimidazol-2-yl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[2-methyl-5-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0043776
• LogD (pH = 7.4): 3.644145
• Log P: 3.6731966
• 摩尔折射率: 94.6277 cm^3
• 极化性: 34.476505 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4