1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one

• ChemBase编号: 457489
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-3-18(24)16-9-6-10-22(11-16)19(25)17-13-23(21-20-17)12-15-8-5-4-7-14(15)2/h4-5,7-8,13,16H,3,6,9-12H2,1-2H3
• InChIKey: GBJFHBMKLYEIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one
• IUPAC传统名: 1-(1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-3-yl)propan-1-one
• 别名: 1-(1-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)-1-propanone

理论计算性质

JChem

• Acid pKa: 19.665928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2011466
• LogD (pH = 7.4): 3.2011468
• Log P: 3.2011468
• 摩尔折射率: 107.8779 cm^3
• 极化性: 36.307274 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.38
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4