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

• ChemBase编号: 423784
• 分子式: C14H19ClN2O4
• 平均质量: 314.76466
• 单一同位素质量: 314.10333478
• SMILES: c1(CN2C[C@H]([C@@H](CC2)N)O)c(OCC(=O)O)ccc(c1)Cl
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CC[C@H]([C@@H](C1)O)N)Cl
• InChI: InChI=1S/C14H19ClN2O4/c15-10-1-2-13(21-8-14(19)20)9(5-10)6-17-4-3-11(16)12(18)7-17/h1-2,5,11-12,18H,3-4,6-8,16H2,(H,19,20)/t11-,12-/m1/s1
• InChIKey: FTERRXSSIZDJLG-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}-4-chlorophenoxy)acetic acid
• IUPAC传统名: 2-{[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxyacetic acid
• 别名: (2-{[(3R*,4R*)-4-amino-3-hydroxypiperidin-1-yl]methyl}-4-chlorophenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1464596
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5402834
• LogD (pH = 7.4): -1.9229847
• Log P: -1.9144752
• 摩尔折射率: 78.4322 cm^3
• 极化性: 31.11966 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: 0.26
• LOG S: -3.79
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5