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

• ChemBase编号: 494531
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(C)noc1C)nccc2
• InChI: InChI=1S/C27H31N5O3/c1-18-23(19(2)35-30-18)17-26(33)31-14-11-21(12-15-31)32-25(29-24-8-5-13-28-27(24)32)10-9-20-6-4-7-22(16-20)34-3/h4-8,13,16,21H,9-12,14-15,17H2,1-3H3
• InChIKey: XNEHGAZHYVLWBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.659734
• LogD (pH = 7.4): 2.6607754
• Log P: 2.6607888
• 摩尔折射率: 133.5151 cm^3
• 极化性: 51.201447 Å^3
• 极化表面积: 86.28 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: 1.45
• LOG S: -5.67
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6