1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one

• ChemBase编号: 757542
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H26N6O/c1-14-24-16-4-3-15(11-18(16)25-14)12-19(28)27-9-6-21(7-10-27)20-17(22-13-23-20)5-8-26(21)2/h3-4,11,13H,5-10,12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: BARFMDFUSCVLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(2-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one
• IUPAC传统名: 2-(2-methyl-1H-1,3-benzodiazol-5-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 5-methyl-1'-[(2-methyl-1H-benzimidazol-5-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.493397
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1793578
• LogD (pH = 7.4): -0.047121357
• Log P: 0.33434296
• 摩尔折射率: 108.166 cm^3
• 极化性: 42.423363 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 2