1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 319606
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C19H25N5O2/c1-16(2)13-26-18-5-3-4-17(12-18)19(25)23-9-6-22(7-10-23)8-11-24-15-20-14-21-24/h3-5,12,14-15H,1,6-11,13H2,2H3
• InChIKey: QPVGUYYKHXGSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5449548
• LogD (pH = 7.4): 1.4387009
• Log P: 1.478359
• 摩尔折射率: 113.0543 cm^3
• 极化性: 38.25309 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: 2.27
• LOG S: -3.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7