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

• ChemBase编号: 525086
• 分子式: C15H21NO5
• 平均质量: 295.33094
• 单一同位素质量: 295.14197278
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(OCC(=O)O)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1cccc(c1)OCC(=O)O
• InChI: InChI=1S/C15H21NO5/c17-11-15(20)5-2-6-16(10-15)8-12-3-1-4-13(7-12)21-9-14(18)19/h1,3-4,7,17,20H,2,5-6,8-11H2,(H,18,19)
• InChIKey: AWHLVGYUEGPZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3915133
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.487123
• LogD (pH = 7.4): -2.5283518
• Log P: -2.4865108
• 摩尔折射率: 76.8339 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: -0.16
• LOG S: -3.29
• 极化表面积: 90.23 Å^2
• 可自由旋转的化学键: 6