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

• ChemBase编号: 382633
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C20H25N5O2/c1-3-4-8-24-10-7-22-18(24)15-6-5-9-25(13-15)20(27)17-11-16(12-21)19(26)23-14(17)2/h7,10-11,15H,3-6,8-9,13H2,1-2H3,(H,23,26)
• InChIKey: IQYTYMFZFQDHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.9732842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4004527
• LogD (pH = 7.4): 0.5572731
• Log P: 0.70892555
• 摩尔折射率: 104.3408 cm^3
• 极化性: 38.70573 Å^3
• 极化表面积: 91.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.65
• 极化表面积: 94.78 Å^2
• 可自由旋转的化学键: 5