3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 442860
• 分子式: C26H28N2O3
• 平均质量: 416.51212
• 单一同位素质量: 416.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1ccc(c2occc2)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H28N2O3/c1-19-4-2-5-23(18-19)27-25(29)12-7-20-13-15-28(16-14-20)26(30)22-10-8-21(9-11-22)24-6-3-17-31-24/h2-6,8-11,17-18,20H,7,12-16H2,1H3,(H,27,29)
• InChIKey: UNUFCVZIXSZRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[4-(2-furyl)benzoyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6327143
• LogD (pH = 7.4): 4.6327143
• Log P: 4.6327143
• 摩尔折射率: 123.3334 cm^3
• 极化性: 47.54844 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.56
• LOG S: -7.41
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6