8-methyl-3-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 627175
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-5-7-15-12-16(20(25)21-19(14)15)13-24-10-4-3-8-18(24)17-9-11-23(2)22-17/h5-7,9,11-12,18H,3-4,8,10,13H2,1-2H3,(H,21,25)
• InChIKey: MFANUQMSWKPGDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 8-methyl-3-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 8-methyl-3-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.698929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.392683
• LogD (pH = 7.4): 2.957947
• Log P: 3.230217
• 摩尔折射率: 113.0601 cm^3
• 极化性: 37.925648 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.93
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3