N-[3-(4-hydroxyphenyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 587785
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(C(=O)NCCCc2ccc(cc2)O)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCCc1ccc(cc1)O)N1CCCCC1
• InChI: InChI=1S/C21H28N2O3/c1-16(23-14-3-2-4-15-23)19-11-12-20(26-19)21(25)22-13-5-6-17-7-9-18(24)10-8-17/h7-12,16,24H,2-6,13-15H2,1H3,(H,22,25)
• InChIKey: FLFBPCRWTPUWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-hydroxyphenyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(4-hydroxyphenyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[3-(4-hydroxyphenyl)propyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.520377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8899947
• LogD (pH = 7.4): 2.6543655
• Log P: 3.2279506
• 摩尔折射率: 103.3545 cm^3
• 极化性: 39.437897 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: 2.89
• LOG S: -3.69
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7