2-{3-[1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 713499
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(nc(n1)c1ccccc1)C1CN(CC(=O)N)CCC1)c1c(C)cccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1nc(nn1c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16-8-5-6-12-19(16)27-22(18-11-7-13-26(14-18)15-20(23)28)24-21(25-27)17-9-3-2-4-10-17/h2-6,8-10,12,18H,7,11,13-15H2,1H3,(H2,23,28)
• InChIKey: GVKMJNXCPJPHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[2-(2-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{3-[1-(2-methylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.820007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9860063
• LogD (pH = 7.4): 3.4776452
• Log P: 3.6902735
• 摩尔折射率: 121.9659 cm^3
• 极化性: 43.40055 Å^3

Provided by Chembridge

• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.14