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

• ChemBase编号: 622911
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: n1(c(nc2c1nccc2)CCc1cc(OC)ccc1)C1CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: COc1cccc(c1)CCc1nc2c(n1C1CCN(CC1)C(=O)Cc1csc(n1)C)nccc2
• InChI: InChI=1S/C26H29N5O2S/c1-18-28-20(17-34-18)16-25(32)30-13-10-21(11-14-30)31-24(29-23-7-4-12-27-26(23)31)9-8-19-5-3-6-22(15-19)33-2/h3-7,12,15,17,21H,8-11,13-14,16H2,1-2H3
• InChIKey: HGPKLDXFQMOAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-3-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-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): 3.130655
• LogD (pH = 7.4): 3.13299
• Log P: 3.1330197
• 摩尔折射率: 131.609 cm^3
• 极化性: 51.227192 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -5.92
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6