2-(4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}phenoxy)acetamide

• ChemBase编号: 692315
• 分子式: C14H20N2O6S
• 平均质量: 344.3834
• 单一同位素质量: 344.10420737
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)CO)O)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C14H20N2O6S/c15-14(19)9-22-11-1-3-12(4-2-11)23(20,21)16-6-5-10(8-17)13(18)7-16/h1-4,10,13,17-18H,5-9H2,(H2,15,19)/t10-,13-/m1/s1
• InChIKey: QLDQNMHSPZHUSF-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.092946
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7146884
• LogD (pH = 7.4): -1.7146884
• Log P: -1.7146884
• 摩尔折射率: 82.1843 cm^3
• 极化性: 32.88211 Å^3
• 极化表面积: 130.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.45
• 极化表面积: 130.16 Å^2
• 可自由旋转的化学键: 5