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

• ChemBase编号: 432586
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CN(CC1C)Cc1cn(nc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-13-9-20(11-14-8-18-19(2)10-14)12-17(22)21(13)15-5-4-6-16(7-15)23-3/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: CHZVBZZPZPOTID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-methyl-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): 0.8067175
• LogD (pH = 7.4): 1.1980557
• Log P: 1.2062328
• 摩尔折射率: 99.8949 cm^3
• 极化性: 34.050392 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3