N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide

• ChemBase编号: 441141
• 分子式: C14H20N2O3S
• 平均质量: 296.3852
• 单一同位素质量: 296.11946351
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CNC(=O)C)CC2)O)c(ccs1)C
• Canonical SMILES: CC(=O)NCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C14H20N2O3S/c1-9-4-6-20-14(9)11-3-5-16(8-12(11)18)13(19)7-15-10(2)17/h4,6,11-12,18H,3,5,7-8H2,1-2H3,(H,15,17)/t11-,12-/m1/s1
• InChIKey: UAQAFNBJENHKHP-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.105018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.012322626
• LogD (pH = 7.4): 0.012321886
• Log P: 0.012322649
• 摩尔折射率: 77.1192 cm^3
• 极化性: 29.685207 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.76
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3