2-[1-(1-methyl-1H-imidazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 338762
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)n(cnc1)C
• Canonical SMILES: Cn1cncc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N5O/c1-21-11-18-9-15(21)17(23)22-8-4-5-12(10-22)16-19-13-6-2-3-7-14(13)20-16/h2-3,6-7,9,11-12H,4-5,8,10H2,1H3,(H,19,20)
• InChIKey: BAOMUCGRPNYTQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8220117
• LogD (pH = 7.4): 1.1263709
• Log P: 1.1313779
• 摩尔折射率: 87.6522 cm^3
• 极化性: 34.12822 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2