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

• ChemBase编号: 791489
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: c1(c(c(cc(n1)C)C)C#N)Oc1c(cc(CN2CCCC2)cc1)F
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1ccc(cc1F)CN1CCCC1)C
• InChI: InChI=1S/C19H20FN3O/c1-13-9-14(2)22-19(16(13)11-21)24-18-6-5-15(10-17(18)20)12-23-7-3-4-8-23/h5-6,9-10H,3-4,7-8,12H2,1-2H3
• InChIKey: AOTJDSARFFAQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2753848
• LogD (pH = 7.4): 3.0476964
• Log P: 3.8411021
• 摩尔折射率: 92.1098 cm^3
• 极化性: 34.77713 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: 3.37
• LOG S: -3.71
• 极化表面积: 49.15 Å^2
• 可自由旋转的化学键: 4