(3S,4R)-3-benzyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpiperidin-4-ol

• ChemBase编号: 503037
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2ccc(cc2)CO)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H25NO3/c1-21(25)11-12-22(14-19(21)13-16-5-3-2-4-6-16)20(24)18-9-7-17(15-23)8-10-18/h2-10,19,23,25H,11-15H2,1H3/t19-,21+/m0/s1
• InChIKey: QTEAHSQQFUXZRN-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[4-(hydroxymethyl)benzoyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[4-(hydroxymethyl)benzoyl]-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.482071
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1602209
• LogD (pH = 7.4): 2.1602209
• Log P: 2.1602209
• 摩尔折射率: 99.2206 cm^3
• 极化性: 37.98927 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4