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

• ChemBase编号: 539405
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)N1CCC(c2n(ccn2)C(C)C)CC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)24-10-7-21-18(24)15-5-8-23(9-6-15)20(27)17-11-16(14(4)25)13(3)22-19(17)26/h7,10-12,15H,5-6,8-9H2,1-4H3,(H,22,26)
• InChIKey: DXEYHCLGGQIIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.189003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18631747
• LogD (pH = 7.4): 0.45293224
• Log P: 0.48262253
• 摩尔折射率: 104.3604 cm^3
• 极化性: 38.940075 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.94
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4