1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 588426
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: N1(C(=O)Cc2cscc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Cc1ccsc1
• InChI: InChI=1S/C18H22N2OS/c1-14-3-5-17(6-4-14)19-8-9-20(15(2)12-19)18(21)11-16-7-10-22-13-16/h3-7,10,13,15H,8-9,11-12H2,1-2H3
• InChIKey: YXHSEEFKPRFCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-methyl-4-(4-methylphenyl)-1-(3-thienylacetyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6860938
• LogD (pH = 7.4): 3.6999028
• Log P: 3.7000818
• 摩尔折射率: 92.0956 cm^3
• 极化性: 34.842224 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3