1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one

• ChemBase编号: 466454
• 分子式: C17H25NO4S
• 平均质量: 339.4497
• 单一同位素质量: 339.15042929
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H25NO4S/c1-13-4-6-15(7-5-13)23(21,22)11-8-16(19)18-10-9-17(3,20)14(2)12-18/h4-7,14,20H,8-12H2,1-3H3/t14-,17+/m1/s1
• InChIKey: VMNXWINFSWVEHQ-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-(4-methylbenzenesulfonyl)propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-{3-[(4-methylphenyl)sulfonyl]propanoyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91253024
• LogD (pH = 7.4): 0.9125303
• Log P: 0.91253036
• 摩尔折射率: 90.1983 cm^3
• 极化性: 35.764626 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.98
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4