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

• ChemBase编号: 722089
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-14-16(10-20)18(24)21-11-17(14)19(25)23-9-5-6-15(13-23)12-22-7-3-2-4-8-22/h11,15H,2-9,12-13H2,1H3,(H,21,24)
• InChIKey: HOUFAGZYGHVAPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.004408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2315533
• LogD (pH = 7.4): -0.9391252
• Log P: -0.8251955
• 摩尔折射率: 97.308 cm^3
• 极化性: 36.84894 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.5
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3