2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 728832
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: c1([C@H]2[C@@H](CN(CC(=O)O)CC2)O)c(ccs1)C
• Canonical SMILES: OC(=O)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C12H17NO3S/c1-8-3-5-17-12(8)9-2-4-13(6-10(9)14)7-11(15)16/h3,5,9-10,14H,2,4,6-7H2,1H3,(H,15,16)/t9-,10-/m1/s1
• InChIKey: BFDBXQUSQGVLJI-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]acetic acid
• 别名: [(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.859394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0063765
• LogD (pH = 7.4): -1.2242271
• Log P: -1.0087268
• 摩尔折射率: 66.1291 cm^3
• 极化性: 25.532818 Å^3
• 极化表面积: 60.77 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: 2
• Log P: -0.43
• LOG S: -2.76
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3