4-[(3-methylphenyl)sulfanyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 436913
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)[nH]nnc1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C15H18N4OS/c1-11-3-2-4-13(9-11)21-12-5-7-19(8-6-12)15(20)14-10-16-18-17-14/h2-4,9-10,12H,5-8H2,1H3,(H,16,17,18)
• InChIKey: OEAXGSZLENFRCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methylphenyl)sulfanyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[(3-methylphenyl)sulfanyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 4-[(3-methylphenyl)thio]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.1324935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7699883
• LogD (pH = 7.4): 0.73032147
• Log P: 1.8585126
• 摩尔折射率: 86.2712 cm^3
• 极化性: 31.990868 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3