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

• ChemBase编号: 842702
• 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)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1cc(C(=O)C)c([nH]c1=O)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-12(2)24-9-7-21-18(24)15-6-5-8-23(11-15)20(27)17-10-16(14(4)25)13(3)22-19(17)26/h7,9-10,12,15H,5-6,8,11H2,1-4H3,(H,22,26)
• InChIKey: OFEWBEKDZQNGEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.1889925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.016557904
• LogD (pH = 7.4): 0.6104946
• Log P: 0.63853
• 摩尔折射率: 104.2064 cm^3
• 极化性: 38.939987 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: -0.28
• LOG S: -2.97
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 4