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

• ChemBase编号: 688944
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H26N4O3/c1-13-17(11-16(12-20)18(24)21-13)19(25)23-5-3-15(4-6-23)14(2)22-7-9-26-10-8-22/h11,14-15H,3-10H2,1-2H3,(H,21,24)
• InChIKey: VBAAZLAETVCAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.85
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: -0.63

JChem

• 摩尔折射率: 100.2952 cm^3
• 极化性: 37.561176 Å^3
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 6.8526735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5759475
• LogD (pH = 7.4): -1.3175814
• Log P: -1.218525