1-methyl-4-({6-[2-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 495719
• 分子式: C18H23N3S
• 平均质量: 313.46032
• 单一同位素质量: 313.16126875
• SMILES: n1c(c2c(SC)cccc2)ccc(CN2CCN(CC2)C)c1
• Canonical SMILES: CSc1ccccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C18H23N3S/c1-20-9-11-21(12-10-20)14-15-7-8-17(19-13-15)16-5-3-4-6-18(16)22-2/h3-8,13H,9-12,14H2,1-2H3
• InChIKey: UQKDGUOCTBXNBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[2-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({6-[2-(methylsulfanyl)phenyl]pyridin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({6-[2-(methylthio)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5408117
• LogD (pH = 7.4): 2.3153703
• Log P: 3.2053826
• 摩尔折射率: 96.017 cm^3
• 极化性: 38.743755 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.2
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4