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

• ChemBase编号: 494280
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-12(2)22-10-8-19-16(22)14-5-4-9-21(11-14)18(24)15-7-6-13(3)20-17(15)23/h6-8,10,12,14H,4-5,9,11H2,1-3H3,(H,20,23)
• InChIKey: HBUJWICJHRJPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21876842
• LogD (pH = 7.4): 0.8462689
• Log P: 0.8738506
• 摩尔折射率: 94.6561 cm^3
• 极化性: 35.16931 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: 0.18
• LOG S: -3.06
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3