2-(4-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 406006
• 分子式: C14H19NO5
• 平均质量: 281.30436
• 单一同位素质量: 281.12632271
• SMILES: N1(C[C@@H]([C@H](CC1)O)O)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CC[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C14H19NO5/c16-12-5-6-15(8-13(12)17)7-10-1-3-11(4-2-10)20-9-14(18)19/h1-4,12-13,16-17H,5-9H2,(H,18,19)/t12-,13-/m0/s1
• InChIKey: RLKLITGHQQYDCG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[(3S*,4S*)-3,4-dihydroxypiperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1911302
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8668852
• LogD (pH = 7.4): -2.9575589
• Log P: -2.8686337
• 摩尔折射率: 71.9699 cm^3
• 极化性: 28.33774 Å^3
• 极化表面积: 90.23 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: 6
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.9
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 5