1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 368288
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)C2CN(C(=O)CN3CCOCC3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1CCOCC1
• InChI: InChI=1S/C16H24N4O3/c1-18-6-4-17-16(18)15(22)13-3-2-5-20(11-13)14(21)12-19-7-9-23-10-8-19/h4,6,13H,2-3,5,7-12H2,1H3
• InChIKey: AWQAIOHAQQRRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4-morpholinylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.69364
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5772943
• LogD (pH = 7.4): -0.4458286
• Log P: -0.4439301
• 摩尔折射率: 86.1365 cm^3
• 极化性: 33.078533 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.54
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4