2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile

• ChemBase编号: 786363
• 分子式: C17H15ClFN3O
• 平均质量: 331.7719032
• 单一同位素质量: 331.08876802
• SMILES: c1(c(cc(cc1F)Oc1nccc(C#N)c1)Cl)CN1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C17H15ClFN3O/c18-15-8-13(23-17-7-12(10-20)3-4-21-17)9-16(19)14(15)11-22-5-1-2-6-22/h3-4,7-9H,1-2,5-6,11H2
• InChIKey: BXYFRJBDVUHHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• IUPAC传统名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• 别名: 2-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]isonicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2454972
• LogD (pH = 7.4): 3.640806
• Log P: 3.8003552
• 摩尔折射率: 87.2819 cm^3
• 极化性: 33.15687 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: 2.86
• LOG S: -3.32
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4