[2-(1,4-dimethylpiperazin-2-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 521580
• 分子式: C15H27N3S
• 平均质量: 281.45998
• 单一同位素质量: 281.19256888
• SMILES: c1(c(ccs1)C)CN(CCC1N(CCN(C1)C)C)C
• Canonical SMILES: CN(Cc1sccc1C)CCC1CN(C)CCN1C
• InChI: InChI=1S/C15H27N3S/c1-13-6-10-19-15(13)12-16(2)7-5-14-11-17(3)8-9-18(14)4/h6,10,14H,5,7-9,11-12H2,1-4H3
• InChIKey: FLLDCNXDBMEDSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1,4-dimethylpiperazin-2-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [2-(1,4-dimethylpiperazin-2-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 2-(1,4-dimethyl-2-piperazinyl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9137588
• LogD (pH = 7.4): -0.91114664
• Log P: 2.3264363
• 摩尔折射率: 85.1366 cm^3
• 极化性: 33.010246 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: 0.45
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5