1-methyl-4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazine

• ChemBase编号: 558834
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1(CCc2ccc(SC)cc2)CCN(CC1)C
• Canonical SMILES: CSc1ccc(cc1)CCN1CCN(CC1)C
• InChI: InChI=1S/C14H22N2S/c1-15-9-11-16(12-10-15)8-7-13-3-5-14(17-2)6-4-13/h3-6H,7-12H2,1-2H3
• InChIKey: VVNJYKTXHJORJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazine
• IUPAC传统名: 1-methyl-4-{2-[4-(methylsulfanyl)phenyl]ethyl}piperazine
• 别名: 1-methyl-4-{2-[4-(methylthio)phenyl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30980593
• LogD (pH = 7.4): 1.4119017
• Log P: 2.6786406
• 摩尔折射率: 78.1647 cm^3
• 极化性: 30.391495 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.89
• LOG S: -1.06
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3