(4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 845904
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C17H25NO4/c1-12-9-13(5-6-14(12)19)15(20)18-8-7-17(21,11-22-4)16(2,3)10-18/h5-6,9,19,21H,7-8,10-11H2,1-4H3/t17-/m1/s1
• InChIKey: OAMFDXMSFMWBQL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-(4-hydroxy-3-methylbenzoyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.828485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6474193
• LogD (pH = 7.4): 1.631823
• Log P: 1.6476222
• 摩尔折射率: 85.3686 cm^3
• 极化性: 32.702747 Å^3
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.8
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3