1-[1'-(1H-1,3-benzodiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 770687
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc3nc[nH]c3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H22N6O2/c1-13(27)26-7-4-16-18(24-12-22-16)20(26)5-8-25(9-6-20)19(28)14-2-3-15-17(10-14)23-11-21-15/h2-3,10-12H,4-9H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BQVKSSHCZQSFDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.651875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0915428
• LogD (pH = 7.4): -0.55548173
• Log P: -0.5419928
• 摩尔折射率: 103.9451 cm^3
• 极化性: 40.213432 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.69
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 1