5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 527946
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)cn(c(=O)cc1)C
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1ccc(=O)n(c1)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O3/c1-15(23)20(17-6-4-3-5-7-17)10-12-22(13-11-20)19(25)16-8-9-18(24)21(2)14-16/h3-9,14H,10-13H2,1-2H3
• InChIKey: ZKHMHIMJCXBFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(4-acetyl-4-phenylpiperidine-1-carbonyl)-1-methylpyridin-2-one
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)carbonyl]-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4085543
• LogD (pH = 7.4): 1.4085557
• Log P: 1.4085557
• 摩尔折射率: 97.0858 cm^3
• 极化性: 36.657948 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.35
• 极化表面积: 59.38 Å^2
• 可自由旋转的化学键: 3