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

• ChemBase编号: 319499
• 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(c(CN2CCCC2)ccc1)F
• Canonical SMILES: N#Cc1c(C)cc(nc1Oc1cccc(c1F)CN1CCCC1)C
• InChI: InChI=1S/C19H20FN3O/c1-13-10-14(2)22-19(16(13)11-21)24-17-7-5-6-15(18(17)20)12-23-8-3-4-9-23/h5-7,10H,3-4,8-9,12H2,1-2H3
• InChIKey: XCHZHQVECVSWKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[2-fluoro-3-(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): 1.5715815
• LogD (pH = 7.4): 3.3005977
• Log P: 3.8411021
• 摩尔折射率: 92.1098 cm^3
• 极化性: 34.777027 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