6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile

• ChemBase编号: 502252
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: N#Cc1cnc(Oc2c(cc(CN3CCCC3)cc2)F)cc1
• Canonical SMILES: N#Cc1ccc(nc1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C17H16FN3O/c18-15-9-13(12-21-7-1-2-8-21)3-5-16(15)22-17-6-4-14(10-19)11-20-17/h3-6,9,11H,1-2,7-8,12H2
• InChIKey: CXBVSAYFRQXJOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• IUPAC传统名: 6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-3-carbonitrile
• 别名: 6-[2-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): 0.62806636
• LogD (pH = 7.4): 2.400501
• Log P: 3.1963105
• 摩尔折射率: 82.4771 cm^3
• 极化性: 31.24898 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: 2.5
• LOG S: -2.76
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4