[(3-fluoro-4-methoxyphenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 645323
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(CNCc2cc(c(cc2)OC)F)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1F)CNCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H20FN3O2/c1-14-5-7-17(13-24-14)26-20-16(4-3-9-23-20)12-22-11-15-6-8-19(25-2)18(21)10-15/h3-10,13,22H,11-12H2,1-2H3
• InChIKey: WLCJISSITYXTFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-4-methoxyphenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(3-fluoro-4-methoxyphenyl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• 别名: (3-fluoro-4-methoxybenzyl)({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44014663
• LogD (pH = 7.4): 2.3081381
• Log P: 3.0318685
• 摩尔折射率: 97.4302 cm^3
• 极化性: 37.595005 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.29
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 6