3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 733093
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H22N4O2/c1-24-14-11-22-19(24)16-9-12-25(13-10-16)21(27)17-7-8-18(23-20(17)26)15-5-3-2-4-6-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,23,26)
• InChIKey: VBQWIHMQEKECEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34449208
• LogD (pH = 7.4): 1.0070077
• Log P: 1.040392
• 摩尔折射率: 105.5067 cm^3
• 极化性: 39.299953 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: 0.87
• LOG S: -2.59
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3