4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 473099
• 分子式: C12H18N2O5S2
• 平均质量: 334.41172
• 单一同位素质量: 334.06571369
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1csc(c1)C(=O)NC
• InChI: InChI=1S/C12H18N2O5S2/c1-13-12(17)11-4-9(7-20-11)21(18,19)14-3-2-8(6-15)10(16)5-14/h4,7-8,10,15-16H,2-3,5-6H2,1H3,(H,13,17)/t8-,10-/m1/s1
• InChIKey: CMECAFFQURFJBW-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]-N-methylthiophene-2-carboxamide
• 别名: 4-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.710098
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2408601
• LogD (pH = 7.4): -1.240862
• Log P: -1.2408601
• 摩尔折射率: 78.6793 cm^3
• 极化性: 30.756409 Å^3
• 极化表面积: 106.94 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: 5
• 质子供体: 3
• Log P: -0.93
• LOG S: -2.15
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3