2-(4-fluorophenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 368966
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)C(N2CCCCC2)c2ccc(cc2)F)Cc2c([nH]cn2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCc2c(C1)nc[nH]2)N1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-15-6-4-14(5-7-15)18(23-9-2-1-3-10-23)19(25)24-11-8-16-17(12-24)22-13-21-16/h4-7,13,18H,1-3,8-12H2,(H,21,22)
• InChIKey: CCMVAFRWQJKCRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(piperidin-1-yl)ethanone
• 别名: 5-[(4-fluorophenyl)(piperidin-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49817845
• LogD (pH = 7.4): 1.4572533
• Log P: 1.6567229
• 摩尔折射率: 94.7473 cm^3
• 极化性: 36.08504 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3