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

• ChemBase编号: 857984
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: COc1cccc(c1)Cc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(C)noc1C)nccc2
• InChI: InChI=1S/C26H29N5O3/c1-17-22(18(2)34-29-17)16-25(32)30-12-9-20(10-13-30)31-24(28-23-8-5-11-27-26(23)31)15-19-6-4-7-21(14-19)33-3/h4-8,11,14,20H,9-10,12-13,15-16H2,1-3H3
• InChIKey: VJDOOULHKMHGRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-piperidinyl}-2-(3-methoxybenzyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 2.216213
• Log P: 2.2162201
• 摩尔折射率: 128.9141 cm^3
• 极化性: 49.436047 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2156458

Provided by Chembridge

• Log P: 1.3
• LOG S: -4.92
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0