6,8-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 572165
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H24N4O2/c1-14-10-15(2)19-16(11-14)12-17(20(26)24-19)13-25-8-4-18(5-9-25)27-21-22-6-3-7-23-21/h3,6-7,10-12,18H,4-5,8-9,13H2,1-2H3,(H,24,26)
• InChIKey: JHXXRWJIOQBZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4176674
• LogD (pH = 7.4): 2.178114
• Log P: 2.8549979
• 摩尔折射率: 107.8147 cm^3
• 极化性: 40.016212 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4