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

• ChemBase编号: 316697
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1cc(c(cc1)C)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)C)C)nc[nH]2
• InChI: InChI=1S/C21H26N4O2/c1-14-4-5-17(12-15(14)2)20(27)24-10-7-21(8-11-24)19-18(22-13-23-19)6-9-25(21)16(3)26/h4-5,12-13H,6-11H2,1-3H3,(H,22,23)
• InChIKey: CEQRXLWHYMPWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74403495
• LogD (pH = 7.4): 1.1864973
• Log P: 1.1985918
• 摩尔折射率: 105.117 cm^3
• 极化性: 39.423393 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.79
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1