1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-2-one

• ChemBase编号: 633989
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H20FN5O2/c19-13-3-1-12(2-4-13)9-23-7-8-24(10-15(23)25)18(26)17-16-14(5-6-20-17)21-11-22-16/h1-4,11,17,20H,5-10H2,(H,21,22)
• InChIKey: DPYVROZSVQRWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.399668
• LogD (pH = 7.4): -0.39762762
• Log P: -0.32544485
• 摩尔折射率: 93.192 cm^3
• 极化性: 35.43866 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.51
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3