1-[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 428369
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CSC(C)C)C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)CSC(C)C
• InChI: InChI=1S/C17H26N2O2S/c1-13(2)22-12-17(20)19-10-9-18(11-14(19)3)15-7-5-6-8-16(15)21-4/h5-8,13-14H,9-12H2,1-4H3
• InChIKey: XCQXMJJGPXFRGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5932493
• LogD (pH = 7.4): 2.5936046
• Log P: 2.593609
• 摩尔折射率: 93.4359 cm^3
• 极化性: 35.945873 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: 2.96
• LOG S: -4.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5