3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)phenol

• ChemBase编号: 724164
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H22N4O2/c23-14-3-1-2-13(10-14)12-5-8-22(9-6-12)18(24)17-16-15(4-7-19-17)20-11-21-16/h1-3,10-12,17,19,23H,4-9H2,(H,20,21)
• InChIKey: FTIQDOVCSOEXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)phenol
• IUPAC传统名: 3-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidin-4-yl)phenol
• 别名: 3-[1-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-4-piperidinyl]phenol

理论计算性质

JChem

• Acid pKa: 9.4556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44028056
• LogD (pH = 7.4): 0.7185699
• Log P: 0.8281361
• 摩尔折射率: 91.3983 cm^3
• 极化性: 35.112484 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -2.42
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2