6-ethyl-2-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 487223
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C23H28N4O/c1-4-18-7-8-22-20(13-18)21(12-16(2)25-22)23(28)27-10-5-6-19(15-27)14-26-11-9-24-17(26)3/h7-9,11-13,19H,4-6,10,14-15H2,1-3H3
• InChIKey: YRZMDPZRLNJIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-{3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-{3-[(2-methylimidazol-1-yl)methyl]piperidine-1-carbonyl}quinoline
• 别名: 6-ethyl-2-methyl-4-({3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• Log P: 3.058564
• 摩尔折射率: 111.6172 cm^3
• 极化性: 43.658054 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0409558
• LogD (pH = 7.4): 2.814334

Provided by Chembridge

• Log P: 2.36
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0