3-(2-methoxyphenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 707505
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H26N4O2/c1-21-10-9-20-18(21)15-22-11-13-23(14-12-22)19(24)8-7-16-5-3-4-6-17(16)25-2/h3-6,9-10H,7-8,11-15H2,1-2H3
• InChIKey: FNXMRJGJCNHRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(2-methoxyphenyl)propanoyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67613
• LogD (pH = 7.4): 1.2667626
• Log P: 1.2882662
• 摩尔折射率: 97.8866 cm^3
• 极化性: 37.750473 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6