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

• ChemBase编号: 376361
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c1(c(c(Oc2nccc(C#N)c2)ccc1)F)CN1CCCC1
• Canonical SMILES: N#Cc1ccnc(c1)Oc1cccc(c1F)CN1CCCC1
• InChI: InChI=1S/C17H16FN3O/c18-17-14(12-21-8-1-2-9-21)4-3-5-15(17)22-16-10-13(11-19)6-7-20-16/h3-7,10H,1-2,8-9,12H2
• InChIKey: SUFGCRDSYRNGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• IUPAC传统名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-4-carbonitrile
• 别名: 2-[2-fluoro-3-(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): 0.90778506
• LogD (pH = 7.4): 2.6412556
• Log P: 3.1963105
• 摩尔折射率: 82.4771 cm^3
• 极化性: 31.24833 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: 2.42
• LOG S: -2.69
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4