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

• ChemBase编号: 366883
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(C(O)(C)C)CC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)C(O)(C)C)nc2c1nccc2)C
• InChI: InChI=1S/C22H34N4O3/c1-16(15-29-4)26-19(24-18-7-6-12-23-21(18)26)8-5-9-20(27)25-13-10-17(11-14-25)22(2,3)28/h6-7,12,16-17,28H,5,8-11,13-15H2,1-4H3
• InChIKey: BPLQPELMLULYHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5110736
• LogD (pH = 7.4): 1.5112842
• Log P: 1.5112869
• 摩尔折射率: 112.2731 cm^3
• 极化性: 44.26851 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -4.09
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8