4-{[5-(9H-fluoren-9-ylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

• ChemBase编号: 700522
• 分子式: C22H24N4S
• 平均质量: 376.51776
• 单一同位素质量: 376.17216779
• SMILES: c1(n(c(nn1)CC1CCNCC1)C)SC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cn1c(nnc1CC1CCNCC1)SC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N4S/c1-26-20(14-15-10-12-23-13-11-15)24-25-22(26)27-21-18-8-4-2-6-16(18)17-7-3-5-9-19(17)21/h2-9,15,21,23H,10-14H2,1H3
• InChIKey: KDHZYORIGCSKMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(9H-fluoren-9-ylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-{[5-(9H-fluoren-9-ylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[5-(9H-fluoren-9-ylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 14.92874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.58899045
• LogD (pH = 7.4): 1.046284
• Log P: 3.8208485
• 摩尔折射率: 113.8773 cm^3
• 极化性: 44.56615 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.61
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4