4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)-5-methylpiperazin-2-one

• ChemBase编号: 367692
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ccc(n2cncc2)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H24N4O2/c1-17-13-26(20-4-3-5-21(12-20)28-2)22(27)15-25(17)14-18-6-8-19(9-7-18)24-11-10-23-16-24/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: PELRRXZHPREEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-{[4-(imidazol-1-yl)phenyl]methyl}-1-(3-methoxyphenyl)-5-methylpiperazin-2-one
• 别名: 4-[4-(1H-imidazol-1-yl)benzyl]-1-(3-methoxyphenyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.518366
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1039929
• LogD (pH = 7.4): 2.466384
• Log P: 2.541537
• 摩尔折射率: 118.9399 cm^3
• 极化性: 42.57246 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.46
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5