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

• ChemBase编号: 701284
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: Cc1[nH]nc(n1)CCC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-15-19-17(21-20-15)7-8-18(24)23-11-9-22(10-12-23)13-14-25-16-5-3-2-4-6-16/h2-6H,7-14H2,1H3,(H,19,20,21)
• InChIKey: FJFSZMISIHJEPD-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-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.132998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0012045082
• LogD (pH = 7.4): 1.1651734
• Log P: 1.2580549
• 摩尔折射率: 97.0958 cm^3
• 极化性: 36.875683 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.6
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7