{[4-(methylsulfanyl)phenyl]methyl}(propyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 582733
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: N(Cc1ccc(SC)cc1)(Cc1ccncc1)CCC
• Canonical SMILES: CCCN(Cc1ccncc1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C17H22N2S/c1-3-12-19(14-16-8-10-18-11-9-16)13-15-4-6-17(20-2)7-5-15/h4-11H,3,12-14H2,1-2H3
• InChIKey: JJSDQPVDNOIBSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(methylsulfanyl)phenyl]methyl}(propyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[4-(methylsulfanyl)phenyl]methyl}(propyl)(pyridin-4-ylmethyl)amine
• 别名: N-[4-(methylthio)benzyl]-N-(pyridin-4-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9042173
• LogD (pH = 7.4): 2.6114352
• Log P: 3.9289908
• 摩尔折射率: 89.0879 cm^3
• 极化性: 34.694817 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.28
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 7