2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine

• ChemBase编号: 490142
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: n1(c(nnc1SCc1ccccc1)C1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nnc(n1C)SCc1ccccc1
• InChI: InChI=1S/C22H27N5S/c1-17-8-6-12-20(23-17)15-27-13-7-11-19(14-27)21-24-25-22(26(21)2)28-16-18-9-4-3-5-10-18/h3-6,8-10,12,19H,7,11,13-16H2,1-2H3
• InChIKey: LEYQLLWFLSXVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[5-(benzylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine
• IUPAC传统名: 2-({3-[5-(benzylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-6-methylpyridine
• 别名: 2-({3-[5-(benzylthio)-4-methyl-4H-1,2,4-triazol-3-yl]-1-piperidinyl}methyl)-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6359673
• LogD (pH = 7.4): 3.2323434
• Log P: 3.5364032
• 摩尔折射率: 117.5577 cm^3
• 极化性: 44.76566 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -5.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6