1-(2,3-difluoro-6-methoxybenzoyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 687768
• 分子式: C16H19F2N5O2
• 平均质量: 351.3511664
• 单一同位素质量: 351.15068131
• SMILES: c1(C(=O)N2CCN(CCn3ncnc3)CC2)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1C(=O)N1CCN(CC1)CCn1ncnc1)F)F
• InChI: InChI=1S/C16H19F2N5O2/c1-25-13-3-2-12(17)15(18)14(13)16(24)22-7-4-21(5-8-22)6-9-23-11-19-10-20-23/h2-3,10-11H,4-9H2,1H3
• InChIKey: BVUOCXLOWCDYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-(2,3-difluoro-6-methoxybenzoyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-(2,3-difluoro-6-methoxybenzoyl)-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): 0.07123634
• LogD (pH = 7.4): 0.7666308
• Log P: 0.7891517
• 摩尔折射率: 100.0424 cm^3
• 极化性: 32.48154 Å^3
• 极化表面积: 63.49 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: -0.23
• LOG S: -2.88
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5