dimethyl({1-[4-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine

• ChemBase编号: 827345
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: N1(Cc2ccc(C(N(C)C)C)cc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(cc1)C(N(C)C)C
• InChI: InChI=1S/C18H31N3S/c1-16(19(2)3)18-7-5-17(6-8-18)15-21-11-9-20(10-12-21)13-14-22-4/h5-8,16H,9-15H2,1-4H3
• InChIKey: HUMCUICVSVLAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1272347
• LogD (pH = 7.4): 0.12761281
• Log P: 2.9121032
• 摩尔折射率: 100.7382 cm^3
• 极化性: 39.389687 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: 1.89
• LOG S: -2.15
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7