1-(3-fluorobenzoyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 459427
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(C(=O)C2CN(C(=O)c3cc(F)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H18FN3O2/c1-20-9-7-19-16(20)15(22)13-5-3-8-21(11-13)17(23)12-4-2-6-14(18)10-12/h2,4,6-7,9-10,13H,3,5,8,11H2,1H3
• InChIKey: JFMSDVPHXKLDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorobenzoyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(3-fluorobenzoyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: [1-(3-fluorobenzoyl)-3-piperidinyl](1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.6897955
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8637571
• LogD (pH = 7.4): 1.8797399
• Log P: 1.8799483
• 摩尔折射率: 84.5199 cm^3
• 极化性: 31.424202 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3