3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase编号: 625698
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(oc(cc1)CO)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H26N2O3/c23-15-19-8-7-18(25-19)14-22-12-10-16(11-13-22)6-9-20(24)21-17-4-2-1-3-5-17/h1-5,7-8,16,23H,6,9-15H2,(H,21,24)
• InChIKey: HKJHZKOUANGIIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC传统名: 3-(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• 别名: 3-(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.601257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6157994
• LogD (pH = 7.4): 1.1336247
• Log P: 2.2681234
• 摩尔折射率: 99.5203 cm^3
• 极化性: 37.807888 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.5
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7