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

• ChemBase编号: 697323
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCCCC1)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCCCC2)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N4O2/c1-15(14-25-2)23-17(21-16-8-7-11-20-19(16)23)9-6-10-18(24)22-12-4-3-5-13-22/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3
• InChIKey: WOTRIOOEMFCKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]-1-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]-1-(piperidin-1-yl)butan-1-one
• 别名: 3-(2-methoxy-1-methylethyl)-2-(4-oxo-4-piperidin-1-ylbutyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8856276
• LogD (pH = 7.4): 1.8858383
• Log P: 1.885841
• 摩尔折射率: 96.8158 cm^3
• 极化性: 38.120995 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.82
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7