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

• ChemBase编号: 854888
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)C(Cn2nccc2)C)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C20H28N4O2/c1-16(14-23-11-5-10-21-23)19(25)22-12-13-24(20(2,3)15-22)17-6-8-18(26-4)9-7-17/h5-11,16H,12-15H2,1-4H3
• InChIKey: XPVYVLQDBMDHQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5632734
• LogD (pH = 7.4): 2.5770397
• Log P: 2.5772178
• 摩尔折射率: 114.0043 cm^3
• 极化性: 39.282143 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: 2.37
• LOG S: -3.82
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5