5-[(4-hydroxypiperidin-1-yl)methyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 540804
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NCc1nc(sc1)C(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NCc1csc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O3S/c1-11(2)17-19-12(10-25-17)8-18-16(23)15-7-14(24-20-15)9-21-5-3-13(22)4-6-21/h7,10-11,13,22H,3-6,8-9H2,1-2H3,(H,18,23)
• InChIKey: BAAWSKYXVLYBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.024221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.57615507
• LogD (pH = 7.4): 0.69660836
• Log P: 0.80874
• 摩尔折射率: 96.1885 cm^3
• 极化性: 36.356464 Å^3

Provided by Chembridge

• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.54