2,6-dimethyl-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 819043
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1[nH]c(C)c(c(=O)c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-13-12-17(24)18(14(2)21-13)19(25)23-9-5-4-6-16(23)7-10-22-11-8-20-15(22)3/h8,11-12,16H,4-7,9-10H2,1-3H3,(H,21,24)
• InChIKey: DINLCABVCIYLRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.782407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10723718
• LogD (pH = 7.4): 0.66067284
• Log P: 0.9056343
• 摩尔折射率: 100.0033 cm^3
• 极化性: 37.01211 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.18
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4