8-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 502925
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: c1(C2CN(Cc3c4c(nccc4)c(cc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C20H24N4/c1-15-7-8-16(18-6-3-9-21-19(15)18)13-24-11-4-5-17(14-24)20-22-10-12-23(20)2/h3,6-10,12,17H,4-5,11,13-14H2,1-2H3
• InChIKey: YYCIUTCPWKBZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methyl-5-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}quinoline
• 别名: 8-methyl-5-{[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): -0.70298505
• LogD (pH = 7.4): 1.0505763
• Log P: 3.239599
• 摩尔折射率: 97.4976 cm^3
• 极化性: 38.705326 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: 2.32
• LOG S: -2.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3