6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

• ChemBase编号: 673048
• 分子式: C17H15F2N3O
• 平均质量: 315.3173064
• 单一同位素质量: 315.11831856
• SMILES: c1(c(cc(cc1F)Oc1nc(C#N)ccc1)F)CN1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)Oc1cc(F)c(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C17H15F2N3O/c18-15-8-13(23-17-5-3-4-12(10-20)21-17)9-16(19)14(15)11-22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,11H2
• InChIKey: LHAKZGGDCPIPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC传统名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• 别名: 6-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1650636
• LogD (pH = 7.4): 3.5637274
• Log P: 3.7248628
• 摩尔折射率: 82.3215 cm^3
• 极化性: 30.961731 Å^3
• 极化表面积: 49.15 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: 2.92
• LOG S: -3.25
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4