[(5-ethylpyridin-2-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine

• ChemBase编号: 543074
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: C1(N2CCOCC2)(CN(Cc2ncc(cc2)CC)C)CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(CC1(CCCCC1)N1CCOCC1)C
• InChI: InChI=1S/C20H33N3O/c1-3-18-7-8-19(21-15-18)16-22(2)17-20(9-5-4-6-10-20)23-11-13-24-14-12-23/h7-8,15H,3-6,9-14,16-17H2,1-2H3
• InChIKey: VAEGCNYJTYOBFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[1-(morpholin-4-yl)cyclohexyl]methyl}amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2913713
• LogD (pH = 7.4): 2.101282
• Log P: 3.2596154
• 摩尔折射率: 99.5612 cm^3
• 极化性: 39.277546 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.86
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6