1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 752848
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C2CN(C(=O)Cc3ccc(F)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-23(2)12-13-24-11-9-22-20(24)17-4-3-10-25(15-17)19(26)14-16-5-7-18(21)8-6-16/h5-9,11,17H,3-4,10,12-15H2,1-2H3
• InChIKey: HSYKOQKSIKDEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(4-fluorophenyl)ethanone
• 别名: 2-(2-{1-[(4-fluorophenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.418153
• LogD (pH = 7.4): 0.53732115
• Log P: 2.0666306
• 摩尔折射率: 101.1511 cm^3
• 极化性: 38.572224 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6