N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase编号: 703896
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H22N2O5S/c1-3-23(21,22)16-12-6-4-11(5-7-12)14(19)17-9-8-15(2,20)13(18)10-17/h4-7,13,16,18,20H,3,8-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: DWDXSBQBAIPQLN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC传统名: N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}ethanesulfonamide
• 别名: N-(4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.192061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9383622
• LogD (pH = 7.4): -0.9444393
• Log P: -0.9382838
• 摩尔折射率: 85.945 cm^3
• 极化性: 33.803593 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: -0.49
• LOG S: -2.59
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 3