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

• ChemBase编号: 632039
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1c(c2c(cc(cc2)OC)C)ccc(CN2CCOCC2)c1
• Canonical SMILES: COc1ccc(c(c1)C)c1ccc(cn1)CN1CCOCC1
• InChI: InChI=1S/C18H22N2O2/c1-14-11-16(21-2)4-5-17(14)18-6-3-15(12-19-18)13-20-7-9-22-10-8-20/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: MWTWLXDOAAJKFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6281722
• LogD (pH = 7.4): 2.7856882
• Log P: 2.8672955
• 摩尔折射率: 87.7869 cm^3
• 极化性: 35.387096 Å^3
• 极化表面积: 34.59 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: 1.86
• LOG S: -1.96
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 4