4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 758957
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: [C@H]1([C@@](CCN(C1)Cc1ccc(C(=O)O)cc1)(O)C)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H25NO3/c1-21(25)11-12-22(14-17-7-9-18(10-8-17)20(23)24)15-19(21)13-16-5-3-2-4-6-16/h2-10,19,25H,11-15H2,1H3,(H,23,24)/t19-,21+/m0/s1
• InChIKey: DAHBXCRZTVBSGY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}benzoic acid
• 别名: 4-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.672912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.49354705
• LogD (pH = 7.4): 0.49472016
• Log P: 0.49710235
• 摩尔折射率: 99.3318 cm^3
• 极化性: 38.316723 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 3.2
• LOG S: -4.41
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5