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

• ChemBase编号: 564436
• 分子式: C16H23NO4
• 平均质量: 293.35812
• 单一同位素质量: 293.16270822
• SMILES: N1(CC(O)(CCC1)CC)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1ccc(cc1)OCC(=O)O
• InChI: InChI=1S/C16H23NO4/c1-2-16(20)8-3-9-17(12-16)10-13-4-6-14(7-5-13)21-11-15(18)19/h4-7,20H,2-3,8-12H2,1H3,(H,18,19)
• InChIKey: MPYJBWYQENBYSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1910868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91881603
• LogD (pH = 7.4): -0.9273561
• Log P: -0.91789764
• 摩尔折射率: 79.8142 cm^3
• 极化性: 31.354818 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -4.74
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 6