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

• ChemBase编号: 830578
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H26N2O4/c1-14-13-15(2)22(3)20(24)19(14)21(25)23-11-9-16(10-12-23)27-18-8-6-5-7-17(18)26-4/h5-8,13,16H,9-12H2,1-4H3
• InChIKey: QEJQANINGUFIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4081637
• LogD (pH = 7.4): 1.4081645
• Log P: 1.4081645
• 摩尔折射率: 105.1804 cm^3
• 极化性: 39.78982 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.07
• LOG S: -3.67
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4