1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 489732
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: N1(C(=O)CCc2sccc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-15-14-20(16-5-7-17(23-2)8-6-16)11-12-21(15)19(22)10-9-18-4-3-13-24-18/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: KMLDQSWFMFWSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.586458
• LogD (pH = 7.4): 3.6057456
• Log P: 3.6059973
• 摩尔折射率: 98.0567 cm^3
• 极化性: 37.441185 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.38
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5