5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 328672
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H25N5O2/c1-14-18(10-17(11-22)20(27)24-14)21(28)26-8-3-6-16(13-26)19-23-7-9-25(19)12-15-4-2-5-15/h7,9-10,15-16H,2-6,8,12-13H2,1H3,(H,24,27)
• InChIKey: PHRQOGODXVXCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.972861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3027943
• LogD (pH = 7.4): 0.4586541
• Log P: 0.61047417
• 摩尔折射率: 107.0102 cm^3
• 极化性: 39.82101 Å^3
• 极化表面积: 91.02 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: 1
• Log P: 0.46
• LOG S: -2.62
• 极化表面积: 94.78 Å^2
• 可自由旋转的化学键: 4