1-(4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 507105
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)n1c(Cc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C23H28N4O2/c1-3-6-22(28)26-13-10-18(11-14-26)27-21(25-20-9-5-12-24-23(20)27)16-17-7-4-8-19(15-17)29-2/h4-5,7-9,12,15,18H,3,6,10-11,13-14,16H2,1-2H3
• InChIKey: IZNCBVYDNMEQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• 别名: 3-(1-butyryl-4-piperidinyl)-2-(3-methoxybenzyl)-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): 2.8309808
• LogD (pH = 7.4): 2.8315012
• Log P: 2.831508
• 摩尔折射率: 112.2369 cm^3
• 极化性: 44.016464 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -4.26
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3