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

• ChemBase编号: 626210
• 分子式: C17H25NO5S
• 平均质量: 355.4491
• 单一同位素质量: 355.14534391
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H25NO5S/c1-13-12-18(10-8-17(13,20)9-11-23-2)16(19)14-4-6-15(7-5-14)24(3,21)22/h4-7,13,20H,8-12H2,1-3H3/t13-,17-/m1/s1
• InChIKey: RDBAARVEDDVHHU-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-methanesulfonylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(4-methanesulfonylbenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[4-(methylsulfonyl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15431724
• LogD (pH = 7.4): -0.15431717
• Log P: -0.15431713
• 摩尔折射率: 92.8726 cm^3
• 极化性: 36.347866 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -1.13
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 5