N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 345886
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c[nH]nc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C20H26N4O3/c1-14-10-17(27-2)6-7-18(14)23-19(25)8-5-15-4-3-9-24(13-15)20(26)16-11-21-22-12-16/h6-7,10-12,15H,3-5,8-9,13H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: ZUBNSKRDOSEWJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.972828
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1496754
• LogD (pH = 7.4): 2.1485574
• Log P: 2.1497087
• 摩尔折射率: 105.8799 cm^3
• 极化性: 39.072292 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6