1-[1'-(2-acetylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 314172
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(C(=O)C)cccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1C(=O)C)nc[nH]2
• InChI: InChI=1S/C21H24N4O3/c1-14(26)16-5-3-4-6-17(16)20(28)24-11-8-21(9-12-24)19-18(22-13-23-19)7-10-25(21)15(2)27/h3-6,13H,7-12H2,1-2H3,(H,22,23)
• InChIKey: MXQPZQIMVIFABI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7251602
• LogD (pH = 7.4): -0.28269792
• Log P: -0.27060348
• 摩尔折射率: 105.4374 cm^3
• 极化性: 39.650978 Å^3
• 极化表面积: 86.37 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: 1
• Log P: -0.95
• LOG S: -2.47
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2