6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 574777
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: c1(c(cc(cc1F)Oc1ncc(C#N)cc1)Cl)CN1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C17H15ClFN3O/c18-15-7-13(23-17-4-3-12(9-20)10-21-17)8-16(19)14(15)11-22-5-1-2-6-22/h3-4,7-8,10H,1-2,5-6,11H2
• InChIKey: PITUPKHIZLTBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]nicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2453547
• LogD (pH = 7.4): 3.6407604
• Log P: 3.8003552
• 摩尔折射率: 87.2819 cm^3
• 极化性: 33.1574 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: 2.94
• LOG S: -3.39
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4