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

• ChemBase编号: 344799
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11(15-17-5-8-24-15)19(2)16(22)14-9-13(23-18-14)10-20-6-3-12(21)4-7-20/h5,8-9,11-12,21H,3-4,6-7,10H2,1-2H3
• InChIKey: DQGALWUGXWQQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]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): -1.1573187
• LogD (pH = 7.4): 0.11437567
• Log P: 0.22628804
• 摩尔折射率: 91.7862 cm^3
• 极化性: 34.608196 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: -1.64
• LOG S: -1.67
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5