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

• ChemBase编号: 631460
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c1(C(=O)N2CC(c3ccccc3)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H20N2O2/c1-13-9-10-16(17(21)19-13)18(22)20-11-5-8-15(12-20)14-6-3-2-4-7-14/h2-4,6-7,9-10,15H,5,8,11-12H2,1H3,(H,19,21)
• InChIKey: TZKBXHANDGNZBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(3-phenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-(3-phenylpiperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 6-methyl-3-[(3-phenylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7957276
• LogD (pH = 7.4): 1.7955589
• Log P: 1.7957301
• 摩尔折射率: 88.2629 cm^3
• 极化性: 32.901558 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: 1.67
• LOG S: -2.79
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2