2-(3-fluorophenyl)-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 702412
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cnc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1ccc(cn1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H21FN4O/c1-25-12-9-23-20(25)15-7-10-26(11-8-15)21(27)17-5-6-19(24-14-17)16-3-2-4-18(22)13-16/h2-6,9,12-15H,7-8,10-11H2,1H3
• InChIKey: ORPFUGICUPTXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]pyridine
• 别名: 2-(3-fluorophenyl)-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}pyridine

理论计算性质

JChem

• 摩尔折射率: 101.8419 cm^3
• 极化性: 39.508396 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0304165
• LogD (pH = 7.4): 2.6946702
• Log P: 2.7273164

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.91