(3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 765003
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C18H24N2O3S/c1-11(2)8-13-9-16(23-19-13)18(22)20-6-4-14(15(21)10-20)17-12(3)5-7-24-17/h5,7,9,11,14-15,21H,4,6,8,10H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SKTVWAJWZGGMBK-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(3-isobutylisoxazol-5-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.81982
• LogD (pH = 7.4): 2.8198206
• Log P: 2.8198206
• 摩尔折射率: 94.6737 cm^3
• 极化性: 35.591057 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.17
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4