4-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-2-yl]methyl}morpholine

• ChemBase编号: 760932
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-19(23-20(22-16)17-7-3-2-4-8-17)21(26)25-10-6-5-9-18(25)15-24-11-13-27-14-12-24/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,22,23)
• InChIKey: MBXBXIQVNHOSPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-2-yl]methyl}morpholine
• 别名: 4-({1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.563613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3446774
• LogD (pH = 7.4): 2.4100218
• Log P: 2.4732275
• 摩尔折射率: 116.6697 cm^3
• 极化性: 41.188347 Å^3
• 极化表面积: 61.46 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: 1.85
• LOG S: -3.47
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4