(4S)-1-(4-methanesulfonylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 612469
• 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)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H25NO5S/c1-16(2)11-18(10-9-17(16,20)12-23-3)15(19)13-5-7-14(8-6-13)24(4,21)22/h5-8,20H,9-12H2,1-4H3/t17-/m1/s1
• InChIKey: KXNVOFODWQTASQ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(4-methanesulfonylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(4-methanesulfonylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[4-(methylsulfonyl)benzoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27807456
• LogD (pH = 7.4): 0.2780744
• Log P: 0.2780747
• 摩尔折射率: 92.3501 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.57
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 4