[3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 639496
• 分子式: C15H20N2S2
• 平均质量: 292.4627
• 单一同位素质量: 292.10679065
• SMILES: c1(cscc1)CN(Cc1cnccc1)CCCSC
• Canonical SMILES: CSCCCN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C15H20N2S2/c1-18-8-3-7-17(12-15-5-9-19-13-15)11-14-4-2-6-16-10-14/h2,4-6,9-10,13H,3,7-8,11-12H2,1H3
• InChIKey: RHURDYGPBSLGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [3-(methylsulfanyl)propyl](pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 3-(methylthio)-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5650736
• LogD (pH = 7.4): 2.3397775
• Log P: 3.2101216
• 摩尔折射率: 85.9995 cm^3
• 极化性: 33.309265 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.66
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 8