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

• ChemBase编号: 314138
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c1(c(c(Oc2nc(C#N)ccc2)ccc1)F)CN1CCCC1
• Canonical SMILES: N#Cc1cccc(n1)Oc1cccc(c1F)CN1CCCC1
• InChI: InChI=1S/C17H16FN3O/c18-17-13(12-21-9-1-2-10-21)5-3-7-15(17)22-16-8-4-6-14(11-19)20-16/h3-8H,1-2,9-10,12H2
• InChIKey: IJQLIMFZOBCSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• IUPAC传统名: 6-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]pyridine-2-carbonitrile
• 别名: 6-[2-fluoro-3-(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): 1.2902546
• LogD (pH = 7.4): 3.0244937
• Log P: 3.5821607
• 摩尔折射率: 82.1051 cm^3
• 极化性: 31.254492 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: 2.53
• LOG S: -2.79
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4