4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-ethylpiperidine

• ChemBase编号: 775687
• 分子式: C19H24F2N4
• 平均质量: 346.4174664
• 单一同位素质量: 346.19690323
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(CC1)CC)c1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C19H24F2N4/c1-2-24-8-5-14(6-9-24)25-10-7-17-18(12-25)23-19(22-17)15-4-3-13(20)11-16(15)21/h3-4,11,14H,2,5-10,12H2,1H3,(H,22,23)
• InChIKey: PLJMMHSZAGWMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-ethylpiperidine
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-1-ethylpiperidine
• 别名: 2-(2,4-difluorophenyl)-5-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.7956915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5729431
• LogD (pH = 7.4): 0.39324987
• Log P: 2.302621
• 摩尔折射率: 106.0649 cm^3
• 极化性: 36.65099 Å^3
• 极化表面积: 35.16 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: 2.75
• LOG S: -3.07
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3