2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 550531
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-22(16-6-3-5-15(13-16)20-23-10-11-24-20)27-12-4-7-17(14-27)21-25-18-8-1-2-9-19(18)26-21/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H,23,24)(H,25,26)
• InChIKey: NGYXNAIXHGGUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[3-(1H-imidazol-2-yl)benzoyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.675649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1495795
• LogD (pH = 7.4): 2.9807205
• Log P: 3.012471
• 摩尔折射率: 117.9796 cm^3
• 极化性: 42.65196 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.79
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3