N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 383079
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C24H34N4O4/c1-5-28-21(13-17(2)26-28)24(30)27-12-6-7-18(16-27)8-11-23(29)25-15-19-9-10-20(31-3)14-22(19)32-4/h9-10,13-14,18H,5-8,11-12,15-16H2,1-4H3,(H,25,29)
• InChIKey: PYVCGUNSWOTWNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-{1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.004761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7172635
• LogD (pH = 7.4): 1.7173747
• Log P: 1.7173761
• 摩尔折射率: 134.7897 cm^3
• 极化性: 47.043518 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.34
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6