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

• ChemBase编号: 661253
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: c1(C(N(C)C)C)cc(CN2CCN(CC2)CCSC)ccc1
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C18H31N3S/c1-16(19(2)3)18-7-5-6-17(14-18)15-21-10-8-20(9-11-21)12-13-22-4/h5-7,14,16H,8-13,15H2,1-4H3
• InChIKey: YAWQMCJEBREGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[3-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine
• IUPAC传统名: dimethyl({1-[3-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)phenyl]ethyl})amine
• 别名: N,N-dimethyl-1-[3-({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): -3.1046777
• LogD (pH = 7.4): 0.16126119
• 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