6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 498201
• 分子式: C17H15ClF2N4
• 平均质量: 348.7776064
• 单一同位素质量: 348.09533062
• SMILES: c1(c(c(CN2CCN(c3nc(C#N)ccc3)CC2)ccc1F)F)Cl
• Canonical SMILES: N#Cc1cccc(n1)N1CCN(CC1)Cc1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C17H15ClF2N4/c18-16-14(19)5-4-12(17(16)20)11-23-6-8-24(9-7-23)15-3-1-2-13(10-21)22-15/h1-5H,6-9,11H2
• InChIKey: MIUDAABIEBFBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[(3-chloro-2,4-difluorophenyl)methyl]piperazin-1-yl}pyridine-2-carbonitrile
• 别名: 6-[4-(3-chloro-2,4-difluorobenzyl)piperazin-1-yl]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8094294
• LogD (pH = 7.4): 4.1542945
• Log P: 4.1610627
• 摩尔折射率: 89.8931 cm^3
• 极化性: 33.324554 Å^3
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.73
• 极化表面积: 43.16 Å^2
• 可自由旋转的化学键: 3