5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 744780
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)OC)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C20H22N4O3/c1-13-18(10-14(11-21)19(25)22-13)20(26)24-9-3-4-16(12-24)23-15-5-7-17(27-2)8-6-15/h5-8,10,16,23H,3-4,9,12H2,1-2H3,(H,22,25)
• InChIKey: NFNMURSUADSKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{3-[(4-methoxyphenyl)amino]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({3-[(4-methoxyphenyl)amino]-1-piperidinyl}carbonyl)-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.889851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4210691
• LogD (pH = 7.4): 0.19065908
• Log P: 0.547527
• 摩尔折射率: 104.49 cm^3
• 极化性: 38.265636 Å^3
• 极化表面积: 94.46 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: 2
• Log P: 0.3
• LOG S: -3.7
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4