3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 585084
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-3-20-10-8-18-15(20)13-5-4-9-21(11-13)17(23)14-7-6-12(2)19-16(14)22/h6-8,10,13H,3-5,9,11H2,1-2H3,(H,19,22)
• InChIKey: UYIOBXXSNJFBPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.751439
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21154566
• LogD (pH = 7.4): 0.42805296
• Log P: 0.45727557
• 摩尔折射率: 90.2373 cm^3
• 极化性: 33.331882 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.67
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3