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

• ChemBase编号: 192720
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c(=O)c2c([nH]c1C)cccc2)CN1CCCCC1
• Canonical SMILES: Cc1[nH]c2ccccc2c(=O)c1CN1CCCCC1
• InChI: InChI=1S/C16H20N2O/c1-12-14(11-18-9-5-2-6-10-18)16(19)13-7-3-4-8-15(13)17-12/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,17,19)
• InChIKey: XHTAAEZHPPFTSB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248630
• PubChem CID: 710590

理论计算性质

• Acid pKa: 10.269699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13906762
• LogD (pH = 7.4): 1.910368
• Log P: 2.8258946
• 摩尔折射率: 80.8384 cm^3
• 极化性: 29.770393 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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