(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol

• ChemBase编号: 572799
• 分子式: C17H20N2O6S
• 平均质量: 380.4155
• 单一同位素质量: 380.10420737
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H20N2O6S/c1-10-17(11(2)25-18-10)26(21,22)19-6-5-13(14(20)8-19)12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14,20H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: OEHZWSBMPHLBCV-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.436456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6195763
• LogD (pH = 7.4): 0.61957836
• Log P: 0.6195784
• 摩尔折射率: 93.0295 cm^3
• 极化性: 36.426674 Å^3
• 极化表面积: 102.1 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: 7
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.01
• 极化表面积: 102.1 Å^2
• 可自由旋转的化学键: 2