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

• ChemBase编号: 413394
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(CC1)CCOc1ccccc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)CCc1nncn1C
• InChI: InChI=1S/C18H25N5O2/c1-21-15-19-20-17(21)7-8-18(24)23-11-9-22(10-12-23)13-14-25-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3
• InChIKey: DIQJEEBUCDLYLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0604998
• LogD (pH = 7.4): 0.1123885
• Log P: 0.19750638
• 摩尔折射率: 97.6776 cm^3
• 极化性: 36.8832 Å^3
• 极化表面积: 63.49 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: 0
• Log P: 0.92
• LOG S: -2.49
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7