4-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 822566
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: c1(C(=O)N2CC(CCC2)(CC)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CCC1(C)CCCN(C1)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C15H22N2O2/c1-4-15(3)6-5-7-17(10-15)14(19)12-8-11(2)16-13(18)9-12/h8-9H,4-7,10H2,1-3H3,(H,16,18)
• InChIKey: YAUIYVLAVIENIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(3-ethyl-3-methylpiperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 4-[(3-ethyl-3-methylpiperidin-1-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3323025
• LogD (pH = 7.4): 1.3322022
• Log P: 1.3323065
• 摩尔折射率: 77.0919 cm^3
• 极化性: 28.834255 Å^3
• 极化表面积: 49.41 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: 1.68
• LOG S: -2.55
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2