2-(2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 432108
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC[C@H]([C@@H](C1)O)N
• InChI: InChI=1S/C14H20N2O4/c15-11-5-6-16(8-12(11)17)7-10-3-1-2-4-13(10)20-9-14(18)19/h1-4,11-12,17H,5-9,15H2,(H,18,19)/t11-,12-/m1/s1
• InChIKey: FEZSLLPZRHOHLS-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.330864
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9259243
• LogD (pH = 7.4): -2.6334925
• Log P: -2.5526202
• 摩尔折射率: 73.6274 cm^3
• 极化性: 29.212172 Å^3
• 极化表面积: 96.02 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: -0.42
• LOG S: -2.96
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5