4-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine

• ChemBase编号: 520042
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)C)CC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1n(cnc1c1ccccc1)CC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H24N4O/c1-17-21(18-6-3-2-4-7-18)23-16-25(17)15-20(19-8-5-9-22-14-19)24-10-12-26-13-11-24/h2-9,14,16,20H,10-13,15H2,1H3
• InChIKey: MIADDTKDTDXTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(5-methyl-4-phenyl-1H-imidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(5-methyl-4-phenylimidazol-1-yl)-1-(pyridin-3-yl)ethyl]morpholine
• 别名: 4-[2-(5-methyl-4-phenyl-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): 1.0770795
• LogD (pH = 7.4): 2.5794382
• Log P: 2.6778007
• 摩尔折射率: 103.0429 cm^3
• 极化性: 41.04484 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: 1.99
• LOG S: -1.14
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5