(2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 711465
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1NCCCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)[C@@H]1CCCCN1
• InChI: InChI=1S/C21H22FN5O/c22-15-7-5-6-14(12-15)19-20(16-8-1-3-10-23-16)27-18(26-19)13-25-21(28)17-9-2-4-11-24-17/h1,3,5-8,10,12,17,24H,2,4,9,11,13H2,(H,25,28)(H,26,27)/t17-/m0/s1
• InChIKey: WAGQNANKGUFKCL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide
• 别名: (2S)-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.912833
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6754634
• LogD (pH = 7.4): 0.8715741
• Log P: 2.3545122
• 摩尔折射率: 103.744 cm^3
• 极化性: 42.69741 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.57
• LOG S: -4.16
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5