2-[2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 390883
• 分子式: C18H19ClN6O2
• 平均质量: 386.83546
• 单一同位素质量: 386.12580156
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C18H19ClN6O2/c19-13-1-2-16-22-14(10-25(16)9-13)18(27)23-6-3-12(4-7-23)17-21-5-8-24(17)11-15(20)26/h1-2,5,8-10,12H,3-4,6-7,11H2,(H2,20,26)
• InChIKey: UYNBXUHBUADOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-(2-{1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.497897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43136492
• LogD (pH = 7.4): 0.19027735
• Log P: 0.2164505
• 摩尔折射率: 101.2362 cm^3
• 极化性: 37.869743 Å^3
• 极化表面积: 98.52 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: -0.54
• LOG S: -2.87
• 极化表面积: 98.52 Å^2
• 可自由旋转的化学键: 4