(3R,4R)-1-(4-ethylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 533614
• 分子式: C17H27NO4S
• 平均质量: 341.46558
• 单一同位素质量: 341.16607935
• SMILES: S(=O)(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)c1ccc(cc1)CC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)c1ccc(cc1)CC
• InChI: InChI=1S/C17H27NO4S/c1-4-15-5-7-16(8-6-15)23(20,21)18-11-9-17(19,10-12-22-3)14(2)13-18/h5-8,14,19H,4,9-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: BDGMPAWPIPDFSB-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-ethylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-ethylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(4-ethylphenyl)sulfonyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.400685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7187549
• LogD (pH = 7.4): 1.7187548
• Log P: 1.7187549
• 摩尔折射率: 91.5907 cm^3
• 极化性: 36.37746 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.87
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5