2-(2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 855147
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCC(N3CCOCC3)CC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C23H32N4O2/c1-2-5-19-16-22(28)25-23(24-19)21-7-4-3-6-18(21)17-26-10-8-20(9-11-26)27-12-14-29-15-13-27/h3-4,6-7,16,20H,2,5,8-15,17H2,1H3,(H,24,25,28)
• InChIKey: ILIJUHLOFUMYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(2-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)-6-propyl-3H-pyrimidin-4-one
• 别名: 2-{2-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl}-6-propylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.355243
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.720243
• LogD (pH = 7.4): 0.60789454
• Log P: 1.7264872
• 摩尔折射率: 118.0326 cm^3
• 极化性: 44.872253 Å^3
• 极化表面积: 57.17 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: 1
• Log P: 1.85
• LOG S: -3.67
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6