methyl 6-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridine-2-carboxylate

• ChemBase编号: 446536
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: n1c(C(=O)OC)cccc1CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1cccc(n1)C(=O)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H24N2O2S/c1-4-12-21(13-15-8-10-17(24-3)11-9-15)14-16-6-5-7-18(20-16)19(22)23-2/h5-11H,4,12-14H2,1-3H3
• InChIKey: JJUWSWQZHZJDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridine-2-carboxylate
• IUPAC传统名: methyl 6-[({[4-(methylsulfanyl)phenyl]methyl}(propyl)amino)methyl]pyridine-2-carboxylate
• 别名: methyl 6-{[[4-(methylthio)benzyl](propyl)amino]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2274828
• LogD (pH = 7.4): 3.8567078
• Log P: 4.19979
• 摩尔折射率: 100.219 cm^3
• 极化性: 39.06889 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.77
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 9