3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 706269
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-13-12-18(19(23)21-14(13)2)20(24)22-10-8-17(9-11-22)26-16-6-4-15(25-3)5-7-16/h4-7,12,17H,8-11H2,1-3H3,(H,21,23)
• InChIKey: RTKIVMBLCYWONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1844866
• LogD (pH = 7.4): 1.1843923
• Log P: 1.1844884
• 摩尔折射率: 100.2837 cm^3
• 极化性: 37.94902 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 4