1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 633663
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(CN(C(=O)CSC(C)C)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)CSC(C)C
• InChI: InChI=1S/C18H28N2O2S/c1-14(2)23-12-17(21)19-10-11-20(18(3,4)13-19)15-8-6-7-9-16(15)22-5/h6-9,14H,10-13H2,1-5H3
• InChIKey: MREKNYNHCQOZHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 2-(isopropylsulfanyl)-1-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]ethanone
• 别名: 4-[(isopropylthio)acetyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8739471
• LogD (pH = 7.4): 2.8741827
• Log P: 2.8741858
• 摩尔折射率: 98.0741 cm^3
• 极化性: 37.787487 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: 3.5
• LOG S: -4.64
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5