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

• ChemBase编号: 403968
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3nc([nH]c3cc2)C)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C19H22N6O2/c1-12-22-15-5-4-13(9-16(15)23-12)19(27)25-7-2-3-14(10-25)18-21-6-8-24(18)11-17(20)26/h4-6,8-9,14H,2-3,7,10-11H2,1H3,(H2,20,26)(H,22,23)
• InChIKey: FSFZNQPBLBYHSR-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-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 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
• Acid pKa: 12.203531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9060327
• LogD (pH = 7.4): -0.024299169
• Log P: 0.0054822587
• 摩尔折射率: 100.1222 cm^3
• 极化性: 39.022633 Å^3

Provided by Chembridge

• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.05