4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide

• ChemBase编号: 857861
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: C(=O)(c1c(cco1)C)N1CCC(CC1)Oc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1occc1C)NCCc1ccccc1
• InChI: InChI=1S/C26H28N2O4/c1-19-14-18-31-24(19)26(30)28-16-12-23(13-17-28)32-22-9-7-21(8-10-22)25(29)27-15-11-20-5-3-2-4-6-20/h2-10,14,18,23H,11-13,15-17H2,1H3,(H,27,29)
• InChIKey: JZXJBGJRPDQMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• 别名: 4-{[1-(3-methyl-2-furoyl)-4-piperidinyl]oxy}-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.059774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5845678
• LogD (pH = 7.4): 3.5845683
• Log P: 3.5845683
• 摩尔折射率: 123.6888 cm^3
• 极化性: 46.655964 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.98
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7