8-chloro-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 657402
• 分子式: C19H21ClN4
• 平均质量: 340.84984
• 单一同位素质量: 340.14547437
• SMILES: c1(C2CN(Cc3nc4c(Cl)cccc4cc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H21ClN4/c1-23-11-9-21-19(23)15-5-3-10-24(12-15)13-16-8-7-14-4-2-6-17(20)18(14)22-16/h2,4,6-9,11,15H,3,5,10,12-13H2,1H3
• InChIKey: KLLQXYDMVSOXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0184287
• LogD (pH = 7.4): 2.9591947
• Log P: 3.4116943
• 摩尔折射率: 96.739 cm^3
• 极化性: 38.778194 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.11
• LOG S: -2.48
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3