[(4,6-dimethylpyridin-2-yl)methyl](methyl)({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine

• ChemBase编号: 625466
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(CN(Cc2c(OCCN3CCOCC3)cccc2)C)cc(cc1C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(Cc1ccccc1OCCN1CCOCC1)C
• InChI: InChI=1S/C22H31N3O2/c1-18-14-19(2)23-21(15-18)17-24(3)16-20-6-4-5-7-22(20)27-13-10-25-8-11-26-12-9-25/h4-7,14-15H,8-13,16-17H2,1-3H3
• InChIKey: CSZKONRLSSGKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4,6-dimethylpyridin-2-yl)methyl](methyl)({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• IUPAC传统名: [(4,6-dimethylpyridin-2-yl)methyl](methyl)({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)amine
• 别名: 1-(4,6-dimethylpyridin-2-yl)-N-methyl-N-[2-(2-morpholin-4-ylethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.51022804
• LogD (pH = 7.4): 2.6579332
• Log P: 2.7901795
• 摩尔折射率: 109.7237 cm^3
• 极化性: 42.82537 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.75
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 8