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

• ChemBase编号: 375227
• 分子式: C26H24N4O2
• 平均质量: 424.49436
• 单一同位素质量: 424.18992603
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C26H24N4O2/c1-29-17-21(24(31)20-9-5-6-10-23(20)29)26(32)30-15-12-18(13-16-30)22-11-14-27-25(28-22)19-7-3-2-4-8-19/h2-11,14,17-18H,12-13,15-16H2,1H3
• InChIKey: YQHJCGDFHLUSCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8253765
• LogD (pH = 7.4): 3.8254242
• Log P: 3.8254247
• 摩尔折射率: 135.4065 cm^3
• 极化性: 47.52506 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -6.1
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3