3-(4-{[2-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 457595
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: c1(N2CCN(Cc3c(OC(F)F)cccc3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H17F2N5O/c18-17(19)25-15-4-2-1-3-13(15)12-23-7-9-24(10-8-23)16-14(11-20)21-5-6-22-16/h1-6,17H,7-10,12H2
• InChIKey: MQABEMXTCHHSET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[2-(difluoromethoxy)phenyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(difluoromethoxy)benzyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0827188
• LogD (pH = 7.4): 2.7990675
• Log P: 2.8230286
• 摩尔折射率: 88.9707 cm^3
• 极化性: 33.11441 Å^3
• 极化表面积: 65.28 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: 1.68
• LOG S: -2.41
• 极化表面积: 65.28 Å^2
• 可自由旋转的化学键: 4