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

• ChemBase编号: 502984
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)c2cc(c3cc(OC)ccc3)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C21H25NO4/c1-3-21(25)10-11-22(14-19(21)23)20(24)17-8-4-6-15(12-17)16-7-5-9-18(13-16)26-2/h4-9,12-13,19,23,25H,3,10-11,14H2,1-2H3/t19-,21-/m1/s1
• InChIKey: PLHRIJSPHVQJFS-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.381537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.191656
• LogD (pH = 7.4): 2.1916559
• Log P: 2.1916564
• 摩尔折射率: 100.5128 cm^3
• 极化性: 40.022865 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.39
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4