1-(3-methoxyphenyl)-6-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 730987
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CN(CC1C)Cc1cn(nc1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-17-13-24(14-18-12-23-25(15-18)19-7-4-3-5-8-19)16-22(27)26(17)20-9-6-10-21(11-20)28-2/h3-12,15,17H,13-14,16H2,1-2H3
• InChIKey: MCSPPWIGBSIOAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.505077
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4631212
• LogD (pH = 7.4): 2.8559656
• Log P: 2.8641913
• 摩尔折射率: 109.3532 cm^3
• 极化性: 42.564125 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: 5
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.56
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4