3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one

• ChemBase编号: 321088
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1C)c1ccccc1OC
• InChI: InChI=1S/C20H28N4O2/c1-4-19-21-10-12-22(19)11-9-20(25)24-14-13-23(15-16(24)2)17-7-5-6-8-18(17)26-3/h5-8,10,12,16H,4,9,11,13-15H2,1-3H3
• InChIKey: JCNPTPZPTOVVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]propan-1-one
• 别名: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(2-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2602867
• LogD (pH = 7.4): 2.057657
• Log P: 2.2546015
• 摩尔折射率: 102.8073 cm^3
• 极化性: 39.212833 Å^3
• 极化表面积: 50.6 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: 1.93
• LOG S: -3.45
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6