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

• ChemBase编号: 545572
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(C2CN(C(=O)CCCc3ccc(F)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C22H31FN4O/c1-25(2)15-16-26-14-12-24-22(26)19-6-4-13-27(17-19)21(28)7-3-5-18-8-10-20(23)11-9-18/h8-12,14,19H,3-7,13,15-17H2,1-2H3
• InChIKey: LZJFTICIYADEPX-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)-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-4-(4-fluorophenyl)butan-1-one
• 别名: 2-(2-{1-[4-(4-fluorophenyl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5290159
• LogD (pH = 7.4): 1.4264585
• Log P: 2.9557679
• 摩尔折射率: 110.3531 cm^3
• 极化性: 42.25217 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.37
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8