3-[1-(but-2-ynoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 761118
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)C#CC)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C20H26N2O3/c1-4-6-20(24)22-12-5-7-16(14-22)8-11-19(23)21-18-10-9-17(25-3)13-15(18)2/h9-10,13,16H,5,7-8,11-12,14H2,1-3H3,(H,21,23)
• InChIKey: PPZPFQAUHGZMQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(but-2-ynoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(2-butynoyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.233096
• LogD (pH = 7.4): 3.233096
• Log P: 3.233096
• 摩尔折射率: 100.1631 cm^3
• 极化性: 37.29026 Å^3
• 极化表面积: 58.64 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: 2.04
• LOG S: -5.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5