4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 738135
• 分子式: C23H23N5OS
• 平均质量: 417.52662
• 单一同位素质量: 417.16233138
• SMILES: n1(c(nc2c1nccc2)CCc1ccccc1)C1CCN(C(=O)c2scnc2)CC1
• Canonical SMILES: O=C(c1cncs1)N1CCC(CC1)n1c(CCc2ccccc2)nc2c1nccc2
• InChI: InChI=1S/C23H23N5OS/c29-23(20-15-24-16-30-20)27-13-10-18(11-14-27)28-21(9-8-17-5-2-1-3-6-17)26-19-7-4-12-25-22(19)28/h1-7,12,15-16,18H,8-11,13-14H2
• InChIKey: BSPTZRNKQXQUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-phenylethyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]-1-(1,3-thiazole-5-carbonyl)piperidine
• 别名: 2-(2-phenylethyl)-3-[1-(1,3-thiazol-5-ylcarbonyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9330375
• LogD (pH = 7.4): 2.9340372
• Log P: 2.93405
• 摩尔折射率: 116.8098 cm^3
• 极化性: 44.910275 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -5.46
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5