5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 754028
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1C)C#N
• InChI: InChI=1S/C20H21N3O4/c1-13-17(11-21)19(24)22-12-18(13)20(25)23-9-7-16(8-10-23)27-15-5-3-14(26-2)4-6-15/h3-6,12,16H,7-10H2,1-2H3,(H,22,24)
• InChIKey: BKIAKAQIRDSXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(4-methoxyphenoxy)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.005389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6302689
• LogD (pH = 7.4): 0.20859095
• Log P: 0.64208513
• 摩尔折射率: 99.4431 cm^3
• 极化性: 37.813652 Å^3
• 极化表面积: 91.66 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.96
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4