2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine

• ChemBase编号: 524806
• 分子式: C16H18F2N4
• 平均质量: 304.3377264
• 单一同位素质量: 304.14995304
• SMILES: N1(c2nccnc2)CCN(CC1)CCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)CCN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H18F2N4/c17-14-2-1-13(11-15(14)18)3-6-21-7-9-22(10-8-21)16-12-19-4-5-20-16/h1-2,4-5,11-12H,3,6-10H2
• InChIKey: MYLIZBVPAQNUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[2-(3,4-difluorophenyl)ethyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84468144
• LogD (pH = 7.4): 2.2307782
• Log P: 2.3860602
• 摩尔折射率: 82.3368 cm^3
• 极化性: 30.390205 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.11
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4