1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 583101
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cc(c(cc2)F)C)CC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H20FN3O/c1-12-11-14(3-4-15(12)18)17(22)21-8-5-13(6-9-21)16-19-7-10-20(16)2/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
• InChIKey: DHKYGSRGPOZMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-(4-fluoro-3-methylbenzoyl)-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7294443
• LogD (pH = 7.4): 2.3927011
• Log P: 2.4253345
• 摩尔折射率: 84.2758 cm^3
• 极化性: 31.245838 Å^3

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.47