6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 514284
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(c(cc(cc1F)OC)F)CN1CCN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCN(CC1)c1cccc(n1)C#N
• InChI: InChI=1S/C18H18F2N4O/c1-25-14-9-16(19)15(17(20)10-14)12-23-5-7-24(8-6-23)18-4-2-3-13(11-21)22-18/h2-4,9-10H,5-8,12H2,1H3
• InChIKey: RXWUMEJQICYUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[(2,6-difluoro-4-methoxyphenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• 别名: 6-[4-(2,6-difluoro-4-methoxybenzyl)piperazin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9358096
• LogD (pH = 7.4): 3.3890345
• Log P: 3.3993466
• 摩尔折射率: 91.5515 cm^3
• 极化性: 33.89434 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.18
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 4