1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 673843
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CCc2cn(nc2)C)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H26N4O2/c1-15-13-22(17-5-7-18(25-3)8-6-17)10-11-23(15)19(24)9-4-16-12-20-21(2)14-16/h5-8,12,14-15H,4,9-11,13H2,1-3H3
• InChIKey: SZMNTOZFAQFTKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1013334
• LogD (pH = 7.4): 2.120723
• Log P: 2.120976
• 摩尔折射率: 109.9162 cm^3
• 极化性: 37.36052 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: 3
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5