(3S,4R)-1-(2-hydroxy-4-methoxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 742560
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: C(=O)(c1c(cc(cc1)OC)O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H19NO5/c1-14(19)5-6-15(8-12(14)17)13(18)10-4-3-9(20-2)7-11(10)16/h3-4,7,12,16-17,19H,5-6,8H2,1-2H3/t12-,14+/m0/s1
• InChIKey: IBQIBLQMPLNVMN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-hydroxy-4-methoxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(2-hydroxy-4-methoxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(2-hydroxy-4-methoxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 8.088364
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.36723265
• LogD (pH = 7.4): 0.28805587
• Log P: 0.36834323
• 摩尔折射率: 72.8335 cm^3
• 极化性: 27.920847 Å^3
• 极化表面积: 90.23 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: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -1.07
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 2