2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 651902
• 分子式: C18H17F2N3O
• 平均质量: 329.3438864
• 单一同位素质量: 329.13396862
• SMILES: c1(c(cc(Oc2c(C#N)ccc(n2)C)cc1F)F)CN1CCCC1
• Canonical SMILES: N#Cc1ccc(nc1Oc1cc(F)c(c(c1)F)CN1CCCC1)C
• InChI: InChI=1S/C18H17F2N3O/c1-12-4-5-13(10-21)18(22-12)24-14-8-16(19)15(17(20)9-14)11-23-6-2-3-7-23/h4-5,8-9H,2-3,6-7,11H2,1H3
• InChIKey: UXZXCYAWSKECJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridine-3-carbonitrile
• 别名: 2-[3,5-difluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.912923
• LogD (pH = 7.4): 3.31
• Log P: 3.4703825
• 摩尔折射率: 87.285 cm^3
• 极化性: 32.71592 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: 3.3
• LOG S: -3.68
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4