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

• ChemBase编号: 651835
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC(c2cnccc2)OCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C17H23ClN4O/c1-2-3-6-16-20-14(17(18)21-16)11-22-8-9-23-15(12-22)13-5-4-7-19-10-13/h4-5,7,10,15H,2-3,6,8-9,11-12H2,1H3,(H,20,21)
• InChIKey: XFHJKENBNIAEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.936062
• LogD (pH = 7.4): 2.251211
• Log P: 2.257505
• 摩尔折射率: 91.3092 cm^3
• 极化性: 35.720825 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.06
• LOG S: -1.09
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6