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

• ChemBase编号: 622888
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCCC1
• InChI: InChI=1S/C16H20N2O/c1-12-5-6-13-10-14(16(19)17-15(13)9-12)11-18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,17,19)
• InChIKey: UDCQOCZDKDCMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-(piperidin-1-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-2-one
• 别名: 7-methyl-3-(piperidin-1-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.559504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.30126846
• LogD (pH = 7.4): 1.3749442
• Log P: 2.7844558
• 摩尔折射率: 80.321 cm^3
• 极化性: 29.77327 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.79
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2