2-{2-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 737369
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(c(c2)C)ccc(c3)F)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1cc(C)c2c(n1)cc(cc2)F
• InChI: InChI=1S/C20H22FN5O/c1-13-10-19(24-17-11-15(21)2-3-16(13)17)25-7-4-14(5-8-25)20-23-6-9-26(20)12-18(22)27/h2-3,6,9-11,14H,4-5,7-8,12H2,1H3,(H2,22,27)
• InChIKey: UBUYEQMWEPTQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(7-fluoro-4-methylquinolin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(7-fluoro-4-methyl-2-quinolinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.598852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0725176
• LogD (pH = 7.4): 2.5187016
• Log P: 2.6585388
• 摩尔折射率: 101.9742 cm^3
• 极化性: 39.18957 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: 0.52
• LOG S: -2.32
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4