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

• ChemBase编号: 411499
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CCN(CC(=O)N)CC2)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H27N5O2/c1-20-11-6-19-16(20)13-4-9-22(10-5-13)17(24)14-2-7-21(8-3-14)12-15(18)23/h6,11,13-14H,2-5,7-10,12H2,1H3,(H2,18,23)
• InChIKey: CDGUIDXZLSXLDW-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}acetamide
• IUPAC传统名: 2-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.977279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3539548
• LogD (pH = 7.4): -1.184152
• Log P: -0.92729676
• 摩尔折射率: 91.9808 cm^3
• 极化性: 35.351288 Å^3
• 极化表面积: 84.46 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: -0.85
• LOG S: -2.22
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 4