{1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 532602
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc3c(Cl)cccc3cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H23ClN4O/c1-24-12-9-22-20(24)19(26)15-7-10-25(11-8-15)13-16-6-5-14-3-2-4-17(21)18(14)23-16/h2-6,9,12,15,19,26H,7-8,10-11,13H2,1H3
• InChIKey: CYRDFXPNTBZFSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(8-chloroquinolin-2-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9409106
• LogD (pH = 7.4): 2.5173607
• Log P: 2.651276
• 摩尔折射率: 102.8833 cm^3
• 极化性: 41.302345 Å^3
• 极化表面积: 54.18 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: 1.64
• LOG S: -2.3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4