3-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 823569
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C23H28N2O3/c1-17-4-3-5-20(16-17)24-22(26)11-6-18-12-14-25(15-13-18)23(27)19-7-9-21(28-2)10-8-19/h3-5,7-10,16,18H,6,11-15H2,1-2H3,(H,24,26)
• InChIKey: OUAXPWHTQRTBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(4-methoxybenzoyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.74
• 极化表面积: 58.64 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.767571
• LogD (pH = 7.4): 3.767571
• Log P: 3.767571
• 摩尔折射率: 112.2695 cm^3
• 极化性: 42.235107 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6