5-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 594744
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c1(oc(cc1)COc1ccc(CN2CC(O)(CCC2)CC)cc1)C(=O)O
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H25NO5/c1-2-20(24)10-3-11-21(14-20)12-15-4-6-16(7-5-15)25-13-17-8-9-18(26-17)19(22)23/h4-9,24H,2-3,10-14H2,1H3,(H,22,23)
• InChIKey: VHJHYLMOIVCDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1123662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.034278814
• LogD (pH = 7.4): -0.04326934
• Log P: -0.03356445
• 摩尔折射率: 97.8668 cm^3
• 极化性: 37.79983 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.89
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7