3-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 397390
• 分子式: C28H28N4O2
• 平均质量: 452.54752
• 单一同位素质量: 452.22122616
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC(c2c(cnc(n2)C)Cc2ccccc2)CC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCN(CC1)C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O2/c1-19-29-17-22(16-20-8-4-3-5-9-20)26(30-19)21-12-14-32(15-13-21)28(34)24-18-31(2)25-11-7-6-10-23(25)27(24)33/h3-11,17-18,21H,12-16H2,1-2H3
• InChIKey: FFMNJWKQOVDYIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-methylquinolin-4-one
• 别名: 3-{[4-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1-methyl-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0591345
• LogD (pH = 7.4): 4.059277
• Log P: 4.0592785
• 摩尔折射率: 134.357 cm^3
• 极化性: 50.368256 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -6.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4