3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 493409
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: C(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N6O/c21-11-15-7-8-16(12-22-15)23-20(27)26-9-3-4-14(13-26)10-19-24-17-5-1-2-6-18(17)25-19/h1-2,5-8,12,14H,3-4,9-10,13H2,(H,23,27)(H,24,25)
• InChIKey: DZWUNRKOTYMHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-(1H-benzimidazol-2-ylmethyl)-N-(6-cyanopyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6118765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.059501
• LogD (pH = 7.4): 2.2905736
• Log P: 2.2946172
• 摩尔折射率: 102.2293 cm^3
• 极化性: 39.669926 Å^3
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -4.04
• 极化表面积: 97.7 Å^2
• 可自由旋转的化学键: 3