4-[2-(2-cyclohexyl-1H-imidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine

• ChemBase编号: 326471
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c(ncc1)C1CCCCC1)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: C1CCC(CC1)c1nccn1CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O/c1-2-5-17(6-3-1)20-22-9-10-24(20)16-19(18-7-4-8-21-15-18)23-11-13-25-14-12-23/h4,7-10,15,17,19H,1-3,5-6,11-14,16H2
• InChIKey: FDXSUFCVJVUAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-cyclohexyl-1H-imidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(2-cyclohexylimidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine
• 别名: 4-[2-(2-cyclohexyl-1H-imidazol-1-yl)-1-pyridin-3-ylethyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9187683
• LogD (pH = 7.4): 2.5120869
• Log P: 2.6817307
• 摩尔折射率: 98.7719 cm^3
• 极化性: 38.535553 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.9
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5