3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 749831
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C25H28N2O3/c1-17-8-10-21-18(2)24(30-22(21)16-17)25(29)27-14-12-19(13-15-27)9-11-23(28)26-20-6-4-3-5-7-20/h3-8,10,16,19H,9,11-15H2,1-2H3,(H,26,28)
• InChIKey: RSDZOYNNQWBGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(3,6-dimethyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-{1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5177884
• LogD (pH = 7.4): 4.517788
• Log P: 4.5177884
• 摩尔折射率: 119.5661 cm^3
• 极化性: 45.875046 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.08
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5