1-(1-methylpiperidin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine

• ChemBase编号: 663140
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H27N3OS/c1-19-9-7-15(8-10-19)20-11-13-21(14-12-20)18(22)16-5-3-4-6-17(16)23-2/h3-6,15H,7-14H2,1-2H3
• InChIKey: VQJTXBCXZXDZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-[2-(methylthio)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.044431
• LogD (pH = 7.4): 0.05308372
• Log P: 1.7733811
• 摩尔折射率: 99.1899 cm^3
• 极化性: 38.064007 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3