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

• ChemBase编号: 443716
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1sc(cc1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C17H23N3O3S/c1-12-4-5-15(24-12)6-7-18-17(22)16-9-14(23-19-16)11-20-8-2-3-13(21)10-20/h4-5,9,13,21H,2-3,6-8,10-11H2,1H3,(H,18,22)
• InChIKey: YRPVNDQNMUYFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(5-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[2-(5-methylthiophen-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[2-(5-methyl-2-thienyl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.21173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.542938
• LogD (pH = 7.4): 1.8741841
• Log P: 2.0066948
• 摩尔折射率: 94.451 cm^3
• 极化性: 35.366734 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.66
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6