8-chloro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 581515
• 分子式: C20H21ClN4O2
• 平均质量: 384.85934
• 单一同位素质量: 384.13530361
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(c3)O)cccc4Cl)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H21ClN4O2/c1-24-9-7-22-20(24)19(27)13-4-3-8-25(11-13)12-14-10-17(26)15-5-2-6-16(21)18(15)23-14/h2,5-7,9-10,13H,3-4,8,11-12H2,1H3,(H,23,26)
• InChIKey: MSIFYTHIHGQWPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: {1-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 9.901855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.278453
• LogD (pH = 7.4): 2.899872
• Log P: 2.9202566
• 摩尔折射率: 104.1592 cm^3
• 极化性: 41.35111 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.01
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4