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

• ChemBase编号: 861128
• 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(CO)(CCC2)C)cc1)C(=O)O
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H25NO5/c1-20(14-22)9-2-10-21(13-20)11-15-3-5-16(6-4-15)25-12-17-7-8-18(26-17)19(23)24/h3-8,22H,2,9-14H2,1H3,(H,23,24)
• InChIKey: SUQVSSJYLOXIBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1123655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30004263
• LogD (pH = 7.4): -0.31960028
• Log P: -0.29963398
• 摩尔折射率: 97.9875 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: 2.07
• LOG S: -3.59
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7