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

• ChemBase编号: 737464
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CSCCC)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: CCCSCC(=O)N1CCN(CC1C)c1ccc(cc1)OC
• InChI: InChI=1S/C17H26N2O2S/c1-4-11-22-13-17(20)19-10-9-18(12-14(19)2)15-5-7-16(21-3)8-6-15/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: OWTMOUBIWPDHOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(propylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(propylsulfanyl)ethanone
• 别名: 4-(4-methoxyphenyl)-2-methyl-1-[(propylthio)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7837987
• LogD (pH = 7.4): 2.803083
• Log P: 2.8033345
• 摩尔折射率: 93.4919 cm^3
• 极化性: 35.94281 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.05
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6