1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one

• ChemBase编号: 493167
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C21H25N5O2/c1-15-5-6-17(23-14-15)21(28)9-12-26(13-10-21)19(27)8-7-18-24-16-4-3-11-22-20(16)25(18)2/h3-6,11,14,28H,7-10,12-13H2,1-2H3
• InChIKey: FJOFJSLQQCNRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propan-1-one
• 别名: 1-[3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanoyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7503644
• LogD (pH = 7.4): 0.8674708
• Log P: 0.8692074
• 摩尔折射率: 105.3493 cm^3
• 极化性: 41.14021 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4