2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 330256
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3nc([nH]c3cc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H22N6O2/c1-12-22-15-3-2-14(10-16(15)23-12)19(27)24-7-4-13(5-8-24)18-21-6-9-25(18)11-17(20)26/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H2,20,26)(H,22,23)
• InChIKey: DNXUIIOJHZSZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.203941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0762541
• LogD (pH = 7.4): -0.18170504
• Log P: -0.1504252
• 摩尔折射率: 100.2762 cm^3
• 极化性: 39.022724 Å^3
• 极化表面积: 109.9 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: 2
• Log P: -1.38
• LOG S: -2.0
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4