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

• ChemBase编号: 337455
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c1(C2CN(C(=O)Cc3c(ccc(c3)F)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1cc(F)ccc1C)C
• InChI: InChI=1S/C21H29FN4O/c1-16-6-7-19(22)13-18(16)14-20(27)26-9-4-5-17(15-26)21-23-8-10-25(21)12-11-24(2)3/h6-8,10,13,17H,4-5,9,11-12,14-15H2,1-3H3
• InChIKey: NVEZWHWFJXZJLQ-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-(5-fluoro-2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(5-fluoro-2-methylphenyl)ethanone
• 别名: 2-(2-{1-[(5-fluoro-2-methylphenyl)acetyl]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): -0.9047317
• LogD (pH = 7.4): 1.0507425
• Log P: 2.580052
• 摩尔折射率: 106.1923 cm^3
• 极化性: 40.334873 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6