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

• ChemBase编号: 516609
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(C(=O)CSCCC)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: CCCSCC(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C17H26N2OS/c1-4-11-21-13-17(20)19-10-9-18(12-15(19)3)16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3
• InChIKey: JWBXCJUVYBXZDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4604406
• LogD (pH = 7.4): 3.4742482
• Log P: 3.474427
• 摩尔折射率: 92.0699 cm^3
• 极化性: 35.19575 Å^3
• 极化表面积: 23.55 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: 1
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.5
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5