2-(3-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 376875
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(C[C@H]([C@H](CC1)CO)O)Cc1cc(OCC(=O)O)ccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C15H21NO5/c17-9-12-4-5-16(8-14(12)18)7-11-2-1-3-13(6-11)21-10-15(19)20/h1-3,6,12,14,17-18H,4-5,7-10H2,(H,19,20)/t12-,14-/m1/s1
• InChIKey: OACHHWHFHXPWAS-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3917198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7498398
• LogD (pH = 7.4): -2.8090374
• Log P: -2.7498102
• 摩尔折射率: 76.9535 cm^3
• 极化性: 30.168844 Å^3
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.33
• LOG S: -3.14
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6