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

• ChemBase编号: 854435
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2)Cc1c(C)noc1C
• InChI: InChI=1S/C26H29N5O2/c1-18-22(19(2)33-29-18)17-25(32)30-15-12-21(13-16-30)31-24(11-10-20-7-4-3-5-8-20)28-23-9-6-14-27-26(23)31/h3-9,14,21H,10-13,15-17H2,1-2H3
• InChIKey: JALHHYKGFMHDHW-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-phenylethyl)-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-phenylethyl)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-phenylethyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8174045
• LogD (pH = 7.4): 2.8184469
• Log P: 2.81846
• 摩尔折射率: 127.0519 cm^3
• 极化性: 48.68044 Å^3

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -5.9