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

• ChemBase编号: 696489
• 分子式: C19H22F2N4O
• 平均质量: 360.4009864
• 单一同位素质量: 360.17616778
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(C(=O)C)CC1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H22F2N4O/c1-12(26)24-7-4-14(5-8-24)25-9-6-17-18(11-25)23-19(22-17)15-3-2-13(20)10-16(15)21/h2-3,10,14H,4-9,11H2,1H3,(H,22,23)
• InChIKey: WBBMIMPZFPAHDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.794317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7722043
• LogD (pH = 7.4): 0.840648
• Log P: 1.1727072
• 摩尔折射率: 105.5875 cm^3
• 极化性: 36.37553 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.62
• LOG S: -3.21
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2