1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 619309
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1)C1CCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2nccc3)C2CCC2)cc(c1OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-32-21-14-17(15-22(33-2)24(21)34-3)16-23(31)29-12-9-19(10-13-29)30-25(18-6-4-7-18)28-20-8-5-11-27-26(20)30/h5,8,11,14-15,18-19H,4,6-7,9-10,12-13,16H2,1-3H3
• InChIKey: ZCCGEDPGCGZGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-cyclobutyl-3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5947003
• LogD (pH = 7.4): 2.5954165
• Log P: 2.5954258
• 摩尔折射率: 127.9356 cm^3
• 极化性: 50.17115 Å^3
• 极化表面积: 78.71 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: 7
• 质子供体: 0
• Log P: 1.46
• LOG S: -5.46
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 4