5-{4-[(3-cyanopiperidin-1-yl)methyl]-2-methoxyphenoxymethyl}furan-2-carboxylic acid

• ChemBase编号: 648416
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c1(oc(cc1)COc1c(cc(CN2CC(C#N)CCC2)cc1)OC)C(=O)O
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccc(c(c1)OC)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C20H22N2O5/c1-25-19-9-14(11-22-8-2-3-15(10-21)12-22)4-6-17(19)26-13-16-5-7-18(27-16)20(23)24/h4-7,9,15H,2-3,8,11-13H2,1H3,(H,23,24)
• InChIKey: FSKHMGOEZNBWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-cyanopiperidin-1-yl)methyl]-2-methoxyphenoxymethyl}furan-2-carboxylic acid
• IUPAC传统名: 5-{4-[(3-cyanopiperidin-1-yl)methyl]-2-methoxyphenoxymethyl}furan-2-carboxylic acid
• 别名: 5-({4-[(3-cyanopiperidin-1-yl)methyl]-2-methoxyphenoxy}methyl)-2-furoic acid

理论计算性质

JChem

• Acid pKa: 3.1119244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.37953544
• LogD (pH = 7.4): -1.1283687
• Log P: -0.3267878
• 摩尔折射率: 98.8715 cm^3
• 极化性: 37.726627 Å^3
• 极化表面积: 95.93 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: 7
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.44
• 极化表面积: 95.93 Å^2
• 可自由旋转的化学键: 7