4-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 860273
• 分子式: C22H26N4S
• 平均质量: 378.53364
• 单一同位素质量: 378.18781785
• SMILES: n1(c(nnc1SCc1cc(ccc1)C)CC1CCNCC1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)CSc1nnc(n1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C22H26N4S/c1-17-6-5-7-19(14-17)16-27-22-25-24-21(15-18-10-12-23-13-11-18)26(22)20-8-3-2-4-9-20/h2-9,14,18,23H,10-13,15-16H2,1H3
• InChIKey: CXLOWIHDOIJPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[(3-methylphenyl)methyl]sulfanyl}-4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-({5-[(3-methylbenzyl)thio]-4-phenyl-4H-1,2,4-triazol-3-yl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4060624
• LogD (pH = 7.4): 1.8632238
• Log P: 4.6377864
• 摩尔折射率: 125.6052 cm^3
• 极化性: 44.61855 Å^3
• 极化表面积: 42.74 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: 3
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.41
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6