2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 791622
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H22N4O3/c1-23-11-8-21-19(23)18(26)13-6-9-24(10-7-13)20(27)16-12-17(25)14-4-2-3-5-15(14)22-16/h2-5,8,11-13,18,26H,6-7,9-10H2,1H3,(H,22,25)
• InChIKey: GPLNHLWGMKMRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carbonyl}-1H-quinolin-4-one
• 别名: 2-({4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}carbonyl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.291687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7478624
• LogD (pH = 7.4): 1.0536036
• Log P: 1.1114283
• 摩尔折射率: 104.0183 cm^3
• 极化性: 38.24691 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 3