1-[2-(4-fluorophenyl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 354436
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: C(=O)(N1CC(c2n(ccn2)C)CCC1)c1c(c2ccc(cc2)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C22H22FN3O/c1-25-14-12-24-21(25)17-5-4-13-26(15-17)22(27)20-7-3-2-6-19(20)16-8-10-18(23)11-9-16/h2-3,6-12,14,17H,4-5,13,15H2,1H3
• InChIKey: OIUOYPATTSPMAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)benzoyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[2-(4-fluorophenyl)benzoyl]-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[(4'-fluoro-2-biphenylyl)carbonyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0326638
• LogD (pH = 7.4): 3.6842616
• Log P: 3.715046
• 摩尔折射率: 104.2168 cm^3
• 极化性: 40.403183 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.58
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3