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

• ChemBase编号: 486530
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(Cc1nccs1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C15H20N4O3S/c1-18(10-14-16-4-6-23-14)15(21)13-7-12(22-17-13)9-19-5-2-3-11(20)8-19/h4,6-7,11,20H,2-3,5,8-10H2,1H3
• InChIKey: APURLIQUTIRLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885731
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3481085
• LogD (pH = 7.4): -0.017328743
• Log P: 0.11492673
• 摩尔折射率: 87.0715 cm^3
• 极化性: 32.781315 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: -1.54
• LOG S: -1.65
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5