({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 725149
• 分子式: C19H33N3S
• 平均质量: 335.55042
• 单一同位素质量: 335.23951907
• SMILES: c1(c(c(cc(c1)C)CN(CCSC)C)C)CN1CCN(CC1)C
• Canonical SMILES: CSCCN(Cc1cc(C)cc(c1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C19H33N3S/c1-16-12-18(14-21(4)10-11-23-5)17(2)19(13-16)15-22-8-6-20(3)7-9-22/h12-13H,6-11,14-15H2,1-5H3
• InChIKey: XKFMERWEVVSVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: ({2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)[2-(methylsulfanyl)ethyl]amine
• 别名: N-{2,5-dimethyl-3-[(4-methylpiperazin-1-yl)methyl]benzyl}-N-methyl-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.515676
• LogD (pH = 7.4): 0.86285144
• Log P: 3.5223708
• 摩尔折射率: 106.4018 cm^3
• 极化性: 41.075928 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.82
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7