1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase编号: 587924
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)O)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)O)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N4O3/c1-14(13-26-2)23-17(21-16-5-4-10-20-19(16)23)6-3-7-18(25)22-11-8-15(24)9-12-22/h4-5,10,14-15,24H,3,6-9,11-13H2,1-2H3
• InChIKey: QHBBQJHNEWRSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC传统名: 1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3533211
• LogD (pH = 7.4): 0.35353178
• Log P: 0.35353446
• 摩尔折射率: 98.3981 cm^3
• 极化性: 38.751446 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.62
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7