1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine

• ChemBase编号: 571567
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H20FN5O/c18-12-1-3-13(4-2-12)22-7-9-23(10-8-22)17(24)16-15-14(5-6-19-16)20-11-21-15/h1-4,11,16,19H,5-10H2,(H,20,21)
• InChIKey: MWZDGNJLXZVWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• 别名: 4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5278363
• LogD (pH = 7.4): 0.6356277
• Log P: 0.74145395
• 摩尔折射率: 89.3968 cm^3
• 极化性: 33.496883 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.58
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2