1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 444031
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(C(=O)N2CC(c3ccccc3)(CCC2)C)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C19H22N2O2/c1-19(16-7-4-3-5-8-16)11-6-12-21(14-19)18(23)15-9-10-17(22)20(2)13-15/h3-5,7-10,13H,6,11-12,14H2,1-2H3
• InChIKey: MMGUVADLALJDKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyridin-2-one
• 别名: 1-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0431433
• LogD (pH = 7.4): 2.0431452
• Log P: 2.0431452
• 摩尔折射率: 91.6635 cm^3
• 极化性: 34.743706 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 1.98
• LOG S: -3.29
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2