(2-{2-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 598183
• 分子式: C19H24ClFN4O
• 平均质量: 378.8714632
• 单一同位素质量: 378.16226731
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)Cl)F)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C19H24ClFN4O/c1-23(2)10-11-24-9-7-22-18(24)15-4-3-8-25(13-15)19(26)14-5-6-16(20)17(21)12-14/h5-7,9,12,15H,3-4,8,10-11,13H2,1-2H3
• InChIKey: KYTKVSDZZAVFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-chloro-3-fluorobenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7942721
• LogD (pH = 7.4): 1.1612008
• Log P: 2.6905098
• 摩尔折射率: 101.9045 cm^3
• 极化性: 38.45259 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5