5-butyl-4-(1H-imidazol-4-ylmethyl)-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 414477
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CN(C(C1)CCCC)Cc1nc[nH]c1)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1Cc1c[nH]cn1)c1ccccc1OC
• InChI: InChI=1S/C19H26N4O2/c1-3-4-7-16-12-23(17-8-5-6-9-18(17)25-2)19(24)13-22(16)11-15-10-20-14-21-15/h5-6,8-10,14,16H,3-4,7,11-13H2,1-2H3,(H,20,21)
• InChIKey: HCCBCVNIUVSFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(1H-imidazol-4-ylmethyl)-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(1H-imidazol-4-ylmethyl)-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 5-butyl-4-(1H-imidazol-4-ylmethyl)-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.908286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4409618
• LogD (pH = 7.4): 2.1223507
• Log P: 2.1530342
• 摩尔折射率: 97.1501 cm^3
• 极化性: 37.820194 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7