(3R,4R)-4-ethyl-1-(3-hydroxybenzoyl)piperidine-3,4-diol

• ChemBase编号: 528275
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: N1(C(=O)c2cc(O)ccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C14H19NO4/c1-2-14(19)6-7-15(9-12(14)17)13(18)10-4-3-5-11(16)8-10/h3-5,8,12,16-17,19H,2,6-7,9H2,1H3/t12-,14-/m1/s1
• InChIKey: CRZUMPPPUXPQMX-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-(3-hydroxybenzoyl)piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-(3-hydroxybenzoyl)piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-(3-hydroxybenzoyl)piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.817897
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.39832932
• LogD (pH = 7.4): 0.3823618
• Log P: 0.3985369
• 摩尔折射率: 70.8943 cm^3
• 极化性: 27.203234 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -0.56
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 2