2-(3-fluorophenyl)-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 545371
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(C2CN(C(=O)c3cnc(c4cc(F)ccc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C21H21FN4O/c1-25-11-9-23-20(25)17-5-3-10-26(14-17)21(27)16-7-8-19(24-13-16)15-4-2-6-18(22)12-15/h2,4,6-9,11-13,17H,3,5,10,14H2,1H3
• InChIKey: RKGQVRLGMXSYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyridine
• 别名: 2-(3-fluorophenyl)-5-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1998324
• LogD (pH = 7.4): 2.8524268
• Log P: 2.8832238
• 摩尔折射率: 101.6879 cm^3
• 极化性: 39.508305 Å^3
• 极化表面积: 51.02 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: 1.28
• LOG S: -2.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3