1-[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: 404762
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)CO)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)CO)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O3/c1-15(14-27-2)24-18(22-17-5-4-10-21-20(17)24)6-3-7-19(26)23-11-8-16(13-25)9-12-23/h4-5,10,15-16,25H,3,6-9,11-14H2,1-2H3
• InChIKey: LZHUPXDJNRFPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[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-(hydroxymethyl)piperidin-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-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81392187
• LogD (pH = 7.4): 0.8141325
• Log P: 0.8141352
• 摩尔折射率: 103.2161 cm^3
• 极化性: 40.589832 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: 0.84
• LOG S: -3.15
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8