1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine

• ChemBase编号: 388137
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: c1(c2c(c(cc1)OC)cccc2OC)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1ccc(c2c1c(OC)ccc2)OC
• InChI: InChI=1S/C20H28N2O2S/c1-23-18-8-7-16(20-17(18)5-4-6-19(20)24-2)15-22-11-9-21(10-12-22)13-14-25-3/h4-8H,9-15H2,1-3H3
• InChIKey: HJACFXFSBJQVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• IUPAC传统名: 1-[(4,8-dimethoxynaphthalen-1-yl)methyl]-4-[2-(methylsulfanyl)ethyl]piperazine
• 别名: 1-[(4,8-dimethoxy-1-naphthyl)methyl]-4-[2-(methylthio)ethyl]piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4051657
• LogD (pH = 7.4): 2.1665118
• Log P: 3.2282655
• 摩尔折射率: 107.1533 cm^3
• 极化性: 43.03388 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.25
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7