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

• ChemBase编号: 437454
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C21H26N4O4/c1-29-17-6-2-4-16(10-17)11-23-19(26)8-7-15-5-3-9-25(13-15)21(28)18-12-22-14-24-20(18)27/h2,4,6,10,12,14-15H,3,5,7-9,11,13H2,1H3,(H,23,26)(H,22,24,27)
• InChIKey: PGNGLXBVMRNAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43754902
• LogD (pH = 7.4): 0.43091825
• Log P: 0.43763977
• 摩尔折射率: 107.8248 cm^3
• 极化性: 41.31455 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.81
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7