1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one

• ChemBase编号: 819690
• 分子式: C15H21NO5S
• 平均质量: 327.39594
• 单一同位素质量: 327.11404378
• SMILES: S(=O)(=O)(c1ccc(CC(=O)N2C[C@@H]([C@@](CC2)(O)C)O)cc1)C
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H21NO5S/c1-15(19)7-8-16(10-13(15)17)14(18)9-11-3-5-12(6-4-11)22(2,20)21/h3-6,13,17,19H,7-10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: QJVXGOIDBWGWHZ-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methanesulfonylphenyl)ethanone
• 别名: (3S*,4R*)-4-methyl-1-{[4-(methylsulfonyl)phenyl]acetyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9999463
• LogD (pH = 7.4): -0.99994665
• Log P: -0.99994624
• 摩尔折射率: 82.4444 cm^3
• 极化性: 32.822544 Å^3
• 极化表面积: 94.91 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: 2
• Log P: -0.97
• LOG S: -0.76
• 极化表面积: 94.91 Å^2
• 可自由旋转的化学键: 3