2-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol

• ChemBase编号: 559277
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H28N4O2/c1-19-11-6-18-16(19)14-4-9-21(10-5-14)17(23)15-2-7-20(8-3-15)12-13-22/h6,11,14-15,22H,2-5,7-10,12-13H2,1H3
• InChIKey: XJZJQSOOBQTULD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanol
• 别名: 2-(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.593249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9563382
• LogD (pH = 7.4): -1.5676774
• Log P: -0.28843942
• 摩尔折射率: 90.3663 cm^3
• 极化性: 34.748768 Å^3
• 极化表面积: 61.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.02
• 极化表面积: 61.6 Å^2