1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-fluoro-2-methylphenyl)ethan-1-one

• ChemBase编号: 571158
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2c(ccc(c2)F)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C22H31FN4O/c1-17-5-6-20(23)15-19(17)16-21(28)26-12-7-18(8-13-26)22-24-9-14-27(22)11-4-10-25(2)3/h5-6,9,14-15,18H,4,7-8,10-13,16H2,1-3H3
• InChIKey: RBJFRGCNOSOZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(5-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(5-fluoro-2-methylphenyl)ethanone
• 别名: 3-(2-{1-[(5-fluoro-2-methylphenyl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)-N,N-dimethylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6128763
• LogD (pH = 7.4): 0.21251497
• Log P: 2.4841042
• 摩尔折射率: 111.2117 cm^3
• 极化性: 42.1745 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7