5-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 744645
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-14-10-19(23)18(11-21-14)20(24)22-9-3-4-15(12-22)13-26-17-7-5-16(25-2)6-8-17/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,21,23)
• InChIKey: FNZUJHSKZQOMBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.123665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7001737
• LogD (pH = 7.4): 1.7001666
• Log P: 1.7001743
• 摩尔折射率: 100.292 cm^3
• 极化性: 37.949177 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.82
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5