2-chloro-5-(5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)benzoic acid

• ChemBase编号: 590930
• 分子式: C18H20ClNO4
• 平均质量: 349.8087
• 单一同位素质量: 349.10808581
• SMILES: c1(cc(c2oc(cc2)CN2CC(CO)CCC2)ccc1Cl)C(=O)O
• Canonical SMILES: OCC1CCCN(C1)Cc1ccc(o1)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C18H20ClNO4/c19-16-5-3-13(8-15(16)18(22)23)17-6-4-14(24-17)10-20-7-1-2-12(9-20)11-21/h3-6,8,12,21H,1-2,7,9-11H2,(H,22,23)
• InChIKey: DBBSYWBAHZKYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)benzoic acid
• IUPAC传统名: 2-chloro-5-(5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}furan-2-yl)benzoic acid
• 别名: 2-chloro-5-(5-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-2-furyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.8578403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10759389
• LogD (pH = 7.4): -0.119740926
• Log P: -0.10739718
• 摩尔折射率: 92.5098 cm^3
• 极化性: 36.668934 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.96
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5