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

• ChemBase编号: 835625
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1ccccc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)11-20(26)18-9-6-10-24(12-18)21(27)19-14-25(23-22-19)13-17-8-5-4-7-16(17)3/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3
• InChIKey: AWROQHKICTXGBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9327345
• LogD (pH = 7.4): 3.9327345
• Log P: 3.9327345
• 摩尔折射率: 117.0275 cm^3
• 极化性: 39.984497 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.09
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5