1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 381136
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(C(=O)N2Cc3c(scc3)CC2)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C17H21N3O3S/c21-13-1-5-19(6-2-13)11-14-9-15(18-23-14)17(22)20-7-3-16-12(10-20)4-8-24-16/h4,8-9,13,21H,1-3,5-7,10-11H2
• InChIKey: AZYNUIZRJUZERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: 1-[(3-{4H,6H,7H-thieno[3,2-c]pyridine-5-carbonyl}-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• 别名: 1-{[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylcarbonyl)isoxazol-5-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5051316
• LogD (pH = 7.4): 0.76641786
• Log P: 0.87833446
• 摩尔折射率: 93.0668 cm^3
• 极化性: 34.725792 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.8
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3