2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline

• ChemBase编号: 351446
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(C2CN(c3c4c(nc(c3)C)cccc4)CCC2)n(ccn1)C
• Canonical SMILES: Cc1cc(N2CCCC(C2)c2nccn2C)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4/c1-14-12-18(16-7-3-4-8-17(16)21-14)23-10-5-6-15(13-23)19-20-9-11-22(19)2/h3-4,7-9,11-12,15H,5-6,10,13H2,1-2H3
• InChIKey: ZEEOEGLKUISJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline
• IUPAC传统名: 2-methyl-4-[3-(1-methylimidazol-2-yl)piperidin-1-yl]quinoline
• 别名: 2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29878426
• LogD (pH = 7.4): 1.7139372
• Log P: 3.024195
• 摩尔折射率: 92.9338 cm^3
• 极化性: 36.450428 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.79
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2