4-{[6-(2-fluoro-3-methylphenyl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 721711
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: c1(c(c(ccc1)C)F)c1ncc(CN2CCOCC2)cc1
• Canonical SMILES: Cc1cccc(c1F)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C17H19FN2O/c1-13-3-2-4-15(17(13)18)16-6-5-14(11-19-16)12-20-7-9-21-10-8-20/h2-6,11H,7-10,12H2,1H3
• InChIKey: KZZJYPKCLZRLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(2-fluoro-3-methylphenyl)pyridin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(2-fluoro-3-methylphenyl)pyridin-3-yl]methyl}morpholine
• 别名: 4-{[6-(2-fluoro-3-methylphenyl)pyridin-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9734291
• LogD (pH = 7.4): 3.0938983
• Log P: 3.1676688
• 摩尔折射率: 81.5401 cm^3
• 极化性: 32.498688 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.46
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3