3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 764250
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)c2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C19H22F3N3O/c1-13(2)25-11-9-23-17(25)14-6-5-10-24(12-14)18(26)15-7-3-4-8-16(15)19(20,21)22/h3-4,7-9,11,13-14H,5-6,10,12H2,1-2H3
• InChIKey: BBZMFGMDVCITGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-[2-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 3-(1-isopropylimidazol-2-yl)-1-[2-(trifluoromethyl)benzoyl]piperidine
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9212704
• LogD (pH = 7.4): 3.5489397
• Log P: 3.5763502
• 摩尔折射率: 94.0053 cm^3
• 极化性: 34.54859 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: 2.48
• LOG S: -3.98
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4