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

• ChemBase编号: 607289
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n(cnc1)CC)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: CCn1cncc1CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C15H20N4O/c1-2-19-12-17-9-14(19)10-18-6-7-20-15(11-18)13-4-3-5-16-8-13/h3-5,8-9,12,15H,2,6-7,10-11H2,1H3
• InChIKey: PVYASHXEIQAYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-(pyridin-3-yl)morpholine
• IUPAC传统名: 4-[(3-ethylimidazol-4-yl)methyl]-2-(pyridin-3-yl)morpholine
• 别名: 4-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-pyridin-3-ylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.28229216
• LogD (pH = 7.4): 0.5901141
• Log P: 0.644725
• 摩尔折射率: 78.2787 cm^3
• 极化性: 30.12787 Å^3
• 极化表面积: 43.18 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: -0.22
• LOG S: 0.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4