N-(3-methoxyphenyl)-3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 752764
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H26N4O4/c1-14-22-13-18(20(27)23-14)21(28)25-10-8-15(9-11-25)6-7-19(26)24-16-4-3-5-17(12-16)29-2/h3-5,12-13,15H,6-11H2,1-2H3,(H,24,26)(H,22,23,27)
• InChIKey: QEKJXWBREUMDBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-3-[1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methoxyphenyl)-3-[1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-methoxyphenyl)-3-{1-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]piperidin-4-yl}propanamide

理论计算性质

JChem

• Acid pKa: 9.01082
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7013575
• LogD (pH = 7.4): 0.69217944
• Log P: 0.7014801
• 摩尔折射率: 109.3381 cm^3
• 极化性: 41.306385 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.7
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6