8-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 502875
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: n1(c(nnc1SCC=C)C1CN(Cc2nc3c(OC)cccc3cc2)CCC1)C
• Canonical SMILES: C=CCSc1nnc(n1C)C1CCCN(C1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H27N5OS/c1-4-13-29-22-25-24-21(26(22)2)17-8-6-12-27(14-17)15-18-11-10-16-7-5-9-19(28-3)20(16)23-18/h4-5,7,9-11,17H,1,6,8,12-15H2,2-3H3
• InChIKey: BMKXLEKYHKILIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 8-methoxy-2-({3-[4-methyl-5-(prop-2-en-1-ylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)quinoline
• 别名: 2-({3-[5-(allylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-8-methoxyquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6671894
• LogD (pH = 7.4): 3.2920876
• Log P: 3.6294656
• 摩尔折射率: 120.0577 cm^3
• 极化性: 46.890636 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -5.07
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6