4-{[6-(3-tert-butyl-5-methylphenyl)pyridin-3-yl]methyl}morpholine

• ChemBase编号: 727295
• 分子式: C21H28N2O
• 平均质量: 324.45982
• 单一同位素质量: 324.22016353
• SMILES: c1(cc(c2ncc(CN3CCOCC3)cc2)cc(c1)C)C(C)(C)C
• Canonical SMILES: Cc1cc(cc(c1)C(C)(C)C)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C21H28N2O/c1-16-11-18(13-19(12-16)21(2,3)4)20-6-5-17(14-22-20)15-23-7-9-24-10-8-23/h5-6,11-14H,7-10,15H2,1-4H3
• InChIKey: FJAQWXDSVLHSGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[6-(3-tert-butyl-5-methylphenyl)pyridin-3-yl]methyl}morpholine
• IUPAC传统名: 4-{[6-(3-tert-butyl-5-methylphenyl)pyridin-3-yl]methyl}morpholine
• 别名: 4-{[6-(3-tert-butyl-5-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): 3.3376596
• LogD (pH = 7.4): 4.489651
• Log P: 4.570023
• 摩尔折射率: 99.9896 cm^3
• 极化性: 40.215298 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.75
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4