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

• ChemBase编号: 477197
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Cc3c(OC)cccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)13-14-24-12-10-22-21(24)18-8-6-11-25(16-18)20(26)15-17-7-4-5-9-19(17)27-3/h4-5,7,9-10,12,18H,6,8,11,13-16H2,1-3H3
• InChIKey: IMAZQEIIHDGFPA-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-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(2-methoxyphenyl)ethanone
• 别名: 2-(2-{1-[(2-methoxyphenyl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7185262
• LogD (pH = 7.4): 0.23694795
• Log P: 1.7662573
• 摩尔折射率: 107.3979 cm^3
• 极化性: 41.43272 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7