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

• ChemBase编号: 362689
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)Cc3cc(OC)ccc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)12-13-24-11-9-22-21(24)18-7-5-10-25(16-18)20(26)15-17-6-4-8-19(14-17)27-3/h4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1-3H3
• InChIKey: XLPZQHXEPKYEJU-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methoxyphenyl)ethanone
• 别名: 2-(2-{1-[(3-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: 41.432545 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