N-[1-(4-methylphenyl)ethyl]-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}acetamide

• ChemBase编号: 653572
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1cnn(c1)CCN1CCN(CC(=O)NC(c2ccc(cc2)C)C)CC1
• Canonical SMILES: CC(c1ccc(cc1)C)NC(=O)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C19H28N6O/c1-16-3-5-18(6-4-16)17(2)22-19(26)13-24-9-7-23(8-10-24)11-12-25-15-20-14-21-25/h3-6,14-15,17H,7-13H2,1-2H3,(H,22,26)
• InChIKey: UKHYWENNXQMEMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methylphenyl)ethyl]-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-[1-(4-methylphenyl)ethyl]-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}acetamide
• 别名: N-[1-(4-methylphenyl)ethyl]-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.463448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5860001
• LogD (pH = 7.4): 0.91167414
• Log P: 1.1295366
• 摩尔折射率: 115.0808 cm^3
• 极化性: 39.477592 Å^3
• 极化表面积: 66.29 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: 0.85
• LOG S: -2.53
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 7