6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 632656
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H22N4O/c1-15-21-9-11-23(15)13-16-4-3-10-24(14-16)20(25)18-6-7-19-17(12-18)5-2-8-22-19/h2,5-9,11-12,16H,3-4,10,13-14H2,1H3
• InChIKey: GRJFCXNGSOSRLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 6-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94331396
• LogD (pH = 7.4): 1.7248671
• Log P: 1.9692036
• 摩尔折射率: 97.3835 cm^3
• 极化性: 38.2792 Å^3
• 极化表面积: 51.02 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: 0.73
• LOG S: -2.26
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3