3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 556385
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCc3cc(no3)O)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C16H20N2O4S/c1-10-5-7-23-16(10)12-4-6-18(9-13(12)19)15(21)3-2-11-8-14(20)17-22-11/h5,7-8,12-13,19H,2-4,6,9H2,1H3,(H,17,20)/t12-,13-/m1/s1
• InChIKey: IZIPYDPHWQYFHF-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]propan-1-one
• 别名: (3S*,4R*)-1-[3-(3-hydroxyisoxazol-5-yl)propanoyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6907722
• LogD (pH = 7.4): 0.48025033
• Log P: 1.8160456
• 摩尔折射率: 87.4065 cm^3
• 极化性: 32.85494 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.58
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4