(3R,4R)-4-ethyl-1-[2-(3-methylphenyl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 428185
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C21H25NO3/c1-3-21(25)11-12-22(14-19(21)23)20(24)18-10-5-4-9-17(18)16-8-6-7-15(2)13-16/h4-10,13,19,23,25H,3,11-12,14H2,1-2H3/t19-,21-/m1/s1
• InChIKey: KLKNBJSHPFBVQR-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[2-(3-methylphenyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[2-(3-methylphenyl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8627489
• LogD (pH = 7.4): 2.8627486
• Log P: 2.8627489
• 摩尔折射率: 99.0908 cm^3
• 极化性: 39.287 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.61
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3