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

• ChemBase编号: 576174
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(c(Oc2c(cc(CN3CCCC3)cc2)F)ccnc1OC)C#N
• Canonical SMILES: N#Cc1c(ccnc1OC)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C18H18FN3O2/c1-23-18-14(11-20)16(6-7-21-18)24-17-5-4-13(10-15(17)19)12-22-8-2-3-9-22/h4-7,10H,2-3,8-9,12H2,1H3
• InChIKey: CAUFSBSDDHCZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4547141
• LogD (pH = 7.4): 2.2278278
• Log P: 3.0386393
• 摩尔折射率: 88.9403 cm^3
• 极化性: 33.785397 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.69
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 5