methyl 4-{4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl}benzoate

• ChemBase编号: 424539
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C(=O)(C(n1ncnc1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)C(n1ncnc1)C
• InChI: InChI=1S/C17H21N5O3/c1-13(22-12-18-11-19-22)16(23)21-9-7-20(8-10-21)15-5-3-14(4-6-15)17(24)25-2/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: LDXKBPXNUGWIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(1,2,4-triazol-1-yl)propanoyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1432359
• LogD (pH = 7.4): 1.1434572
• Log P: 1.14346
• 摩尔折射率: 104.9035 cm^3
• 极化性: 34.82863 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 0.62
• LOG S: -2.23
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5