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

• ChemBase编号: 623852
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO4/c1-4-19(24)10-11-20(13-16(19)21)17(22)15-7-5-6-14(12-15)8-9-18(2,3)23/h5-7,12,16,21,23-24H,4,8-11,13H2,1-3H3/t16-,19-/m1/s1
• InChIKey: AOYVPUNKXQTHBD-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.377252
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3651339
• LogD (pH = 7.4): 1.3651335
• Log P: 1.365134
• 摩尔折射率: 94.1423 cm^3
• 极化性: 36.31956 Å^3
• 极化表面积: 81.0 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: 3
• Log P: 0.71
• LOG S: -2.25
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 5