3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 355662
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-6-3-4-8-17(14)25-13-16-7-5-11-23(12-16)19(24)10-9-18-20-15(2)21-22-18/h3-4,6,8,16H,5,7,9-13H2,1-2H3,(H,20,21,22)
• InChIKey: CEROJOPZXUHPMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 3-[(2-methylphenoxy)methyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4366226
• LogD (pH = 7.4): 2.429646
• Log P: 2.4374177
• 摩尔折射率: 98.2381 cm^3
• 极化性: 37.110695 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6