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

• ChemBase编号: 621409
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: c1([C@H]2[C@@H](CN(C(=O)Cc3onc(c3)C)CC2)O)c(ccs1)C
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C16H20N2O3S/c1-10-4-6-22-16(10)13-3-5-18(9-14(13)19)15(20)8-12-7-11(2)17-21-12/h4,6-7,13-14,19H,3,5,8-9H2,1-2H3/t13-,14-/m1/s1
• InChIKey: LNGQHKGEVQZBFU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3678576
• LogD (pH = 7.4): 1.3678623
• Log P: 1.3678623
• 摩尔折射率: 84.9486 cm^3
• 极化性: 32.12604 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.65
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 3