1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 820315
• 分子式: C17H19ClFN3O
• 平均质量: 335.8036632
• 单一同位素质量: 335.12006814
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(c(ccc1F)C)Cl
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCC(C1)c1nccn1C)Cl)C
• InChI: InChI=1S/C17H19ClFN3O/c1-11-5-6-13(19)14(15(11)18)17(23)22-8-3-4-12(10-22)16-20-7-9-21(16)2/h5-7,9,12H,3-4,8,10H2,1-2H3
• InChIKey: FMEBNNMWKXLULC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(2-chloro-6-fluoro-3-methylbenzoyl)-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): 2.5029047
• LogD (pH = 7.4): 3.1545022
• Log P: 3.1852868
• 摩尔折射率: 88.9266 cm^3
• 极化性: 33.178604 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2