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

• ChemBase编号: 591193
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C1(=O)N(CCN(C1C)CCCn1c(ncc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CCCn1ccnc1C
• InChI: InChI=1S/C19H26N4O2/c1-15-19(24)23(17-5-7-18(25-3)8-6-17)14-13-21(15)10-4-11-22-12-9-20-16(22)2/h5-9,12,15H,4,10-11,13-14H2,1-3H3
• InChIKey: AOYRZSOOYWCNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(2-methylimidazol-1-yl)propyl]piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-3-methyl-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.57726
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0810722
• LogD (pH = 7.4): 0.9434949
• Log P: 1.2960402
• 摩尔折射率: 97.7006 cm^3
• 极化性: 37.66298 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: 1.53
• LOG S: -3.0
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6