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

• ChemBase编号: 731592
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(C(=O)NCCc3ccccc3)cc2)c(occ1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)c1ccoc1C)NCCc1ccccc1
• InChI: InChI=1S/C26H28N2O4/c1-19-24(14-18-31-19)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: BEWFQWGKVGYKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• IUPAC传统名: 4-{[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]oxy}-N-(2-phenylethyl)benzamide
• 别名: 4-{[1-(2-methyl-3-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): 3.3507066
• LogD (pH = 7.4): 3.350707
• Log P: 3.350707
• 摩尔折射率: 123.9198 cm^3
• 极化性: 46.655125 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: -6.47
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7