3-(1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 519228
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1cc(C2CN(CCC(=O)NCc3occc3)CCC2)ccc1)O
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c23-19(21-13-18-7-3-11-26-18)8-10-22-9-2-6-17(14-22)15-4-1-5-16(12-15)20(24)25/h1,3-5,7,11-12,17H,2,6,8-10,13-14H2,(H,21,23)(H,24,25)
• InChIKey: YADLCZRGADMGTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{2-[(furan-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid
• 别名: 3-(1-{3-[(2-furylmethyl)amino]-3-oxopropyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7644958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62283266
• LogD (pH = 7.4): -0.62073857
• Log P: -0.6181981
• 摩尔折射率: 98.4593 cm^3
• 极化性: 37.624413 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.91
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 7