2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 794368
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ncccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-8-19(9-7-18)26-14-16(12-24-26)13-25-11-3-4-17(15-25)21(27)20-5-1-2-10-23-20/h1-2,5-10,12,14,17H,3-4,11,13,15H2
• InChIKey: KYGSBSPNOHWWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• 别名: (1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.3834505
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3924521
• LogD (pH = 7.4): 2.9898431
• Log P: 3.294598
• 摩尔折射率: 102.6949 cm^3
• 极化性: 39.492355 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5