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

• ChemBase编号: 701621
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)(O)CO)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)(O)CO)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O4/c1-15(13-28-2)24-17(22-16-5-4-10-21-19(16)24)6-3-7-18(26)23-11-8-20(27,14-25)9-12-23/h4-5,10,15,25,27H,3,6-9,11-14H2,1-2H3
• InChIKey: CDMCZODIVFAOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(hydroxymethyl)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-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• 别名: 4-(hydroxymethyl)-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: 13.806468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4130122
• LogD (pH = 7.4): -0.41280168
• Log P: -0.41279882
• 摩尔折射率: 104.58 cm^3
• 极化性: 41.229244 Å^3
• 极化表面积: 100.71 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: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.64
• 极化表面积: 100.71 Å^2
• 可自由旋转的化学键: 8