4-(1-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}cyclohexyl)morpholine

• ChemBase编号: 385383
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c1(c2n(CC3(N4CCOCC4)CCCCC3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O/c1-15-16(21-14-20-15)17-19-7-8-22(17)13-18(5-3-2-4-6-18)23-9-11-24-12-10-23/h7-8,14H,2-6,9-13H2,1H3,(H,20,21)
• InChIKey: CDNPYQUSXDUDOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}cyclohexyl)morpholine
• IUPAC传统名: 4-(1-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}cyclohexyl)morpholine
• 别名: 5'-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.189556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4399235
• LogD (pH = 7.4): 0.70381594
• Log P: 1.5593067
• 摩尔折射率: 104.4323 cm^3
• 极化性: 36.92172 Å^3
• 极化表面积: 58.97 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: 1
• Log P: 1.98
• LOG S: -2.29
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4