8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 190709
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(c(=O)c2c([nH]c1C)c(OC)ccc2)CN1CCCCC1
• Canonical SMILES: COc1cccc2c1[nH]c(C)c(c2=O)CN1CCCCC1
• InChI: InChI=1S/C17H22N2O2/c1-12-14(11-19-9-4-3-5-10-19)17(20)13-7-6-8-15(21-2)16(13)18-12/h6-8H,3-5,9-11H2,1-2H3,(H,18,20)
• InChIKey: RJAHIXRRMRHBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-methoxy-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

登记号

• PubChem SID: 164246619
• PubChem CID: 714702

理论计算性质

• Acid pKa: 9.4459715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0689995
• LogD (pH = 7.4): 1.8295392
• Log P: 2.4285553
• 摩尔折射率: 87.3016 cm^3
• 极化性: 32.27734 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds