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

• ChemBase编号: 543012
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O2/c1-25-17-19(13-14-22(25)27)23(28)26-16-8-15-24(18-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-14,17H,8,15-16,18H2,1H3
• InChIKey: HMBFTTVEKQXRJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1769476
• LogD (pH = 7.4): 3.176949
• Log P: 3.176949
• 摩尔折射率: 122.2529 cm^3
• 极化性: 42.50804 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.34
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3