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

• ChemBase编号: 614078
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2C(CCn3cncc3)CCCC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-13-16(14(2)24)11-17(18(25)21-13)19(26)23-8-4-3-5-15(23)6-9-22-10-7-20-12-22/h7,10-12,15H,3-6,8-9H2,1-2H3,(H,21,25)
• InChIKey: MWJWUNRUPFZERF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-6-methyl-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• LOG S: -2.67
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: -0.52

JChem

• 摩尔折射率: 99.7227 cm^3
• 极化性: 37.184113 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.189045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44454944
• LogD (pH = 7.4): 0.019006476
• Log P: 0.08828647