5-[3-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 480218
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCC)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H26N4O2/c1-3-4-8-22-10-7-20-18(22)15-6-5-9-23(13-15)19(25)16-12-21-14(2)11-17(16)24/h7,10-12,15H,3-6,8-9,13H2,1-2H3,(H,21,24)
• InChIKey: VTZUWYCZSGTNDC-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]-2-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-[3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
• 别名: 5-{[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0135242
• LogD (pH = 7.4): 1.6523311
• Log P: 1.6812564
• 摩尔折射率: 98.9334 cm^3
• 极化性: 37.007977 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5