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

• ChemBase编号: 665282
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(Cc1scc(n1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-10-24-15(17-11)9-19(2)16(22)14-7-13(23-18-14)8-20-5-3-12(21)4-6-20/h7,10,12,21H,3-6,8-9H2,1-2H3
• InChIKey: BWAVNOMZJLSMBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5947694
• LogD (pH = 7.4): -0.3230366
• Log P: -0.21110603
• 摩尔折射率: 91.8838 cm^3
• 极化性: 34.52825 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.76
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5