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

• ChemBase编号: 561439
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H23N5O3/c1-13-19-16(21-20-13)7-8-17(24)22-9-11-23(12-10-22)18(25)14-3-5-15(26-2)6-4-14/h3-6H,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: XQRZHJQUVUJJLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 1-(4-methoxybenzoyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5052392
• LogD (pH = 7.4): 0.49826205
• Log P: 0.5060338
• 摩尔折射率: 97.9485 cm^3
• 极化性: 36.383064 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -0.13
• LOG S: -3.0
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5