2-{2-[1-(6,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 827469
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2c3c(c(cc(c3)C)C)ncc2)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(ccn2)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C21H25N5O/c1-14-10-15(2)20-17(11-14)18(5-6-23-20)25-8-3-4-16(12-25)21-24-7-9-26(21)13-19(22)27/h5-7,9-11,16H,3-4,8,12-13H2,1-2H3,(H2,22,27)
• InChIKey: VBKHYBKZJJYCAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(6,8-dimethylquinolin-4-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(6,8-dimethylquinolin-4-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(6,8-dimethyl-4-quinolinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.898537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3586372
• LogD (pH = 7.4): 1.7413796
• Log P: 2.5907083
• 摩尔折射率: 106.3315 cm^3
• 极化性: 41.30745 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.48
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4