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

• ChemBase编号: 673659
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc1)C)C
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N2O5S/c1-15(20)8-9-17(10-13(15)18)14(19)11-4-6-12(7-5-11)16(2)23(3,21)22/h4-7,13,18,20H,8-10H2,1-3H3/t13-,15+/m0/s1
• InChIKey: VYONLPFUSBUNJN-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}-N-methylmethanesulfonamide
• IUPAC传统名: N-{4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]phenyl}-N-methylmethanesulfonamide
• 别名: N-(4-{[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]carbonyl}phenyl)-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2236052
• LogD (pH = 7.4): -1.2236053
• Log P: -1.2236049
• 摩尔折射率: 85.9693 cm^3
• 极化性: 33.802864 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.09
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 2