1-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 515661
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H26N4O3/c1-24-12-15(22)20-8-4-14(5-9-20)17(23)21-10-2-13(3-11-21)16-18-6-7-19-16/h6-7,13-14H,2-5,8-12H2,1H3,(H,18,19)
• InChIKey: WULXIABLRRGHRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-(1H-imidazol-2-yl)-1-{[1-(methoxyacetyl)piperidin-4-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5374972
• LogD (pH = 7.4): -0.8144876
• Log P: -0.7692407
• 摩尔折射率: 89.9019 cm^3
• 极化性: 34.620544 Å^3
• 极化表面积: 78.53 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: -0.53
• LOG S: -2.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4