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

• ChemBase编号: 686532
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c1(n(ccn1)CCCN(C)C)C1CCN(C(=O)Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C23H34N4O/c1-18-6-7-19(2)21(16-18)17-22(28)26-13-8-20(9-14-26)23-24-10-15-27(23)12-5-11-25(3)4/h6-7,10,15-16,20H,5,8-9,11-14,17H2,1-4H3
• InChIKey: ORUPMHILYCYXRY-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-(2,5-dimethylphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
• 别名: 3-(2-{1-[(2,5-dimethylphenyl)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): -1.2421569
• LogD (pH = 7.4): 0.5832344
• Log P: 2.8548236
• 摩尔折射率: 116.0365 cm^3
• 极化性: 44.295444 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: 2.87
• LOG S: -4.44
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7