1-[1'-(quinoline-8-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 857913
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c3ncccc3ccc1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc3c1nccc3)nc[nH]2
• InChI: InChI=1S/C22H23N5O2/c1-15(28)27-11-7-18-20(25-14-24-18)22(27)8-12-26(13-9-22)21(29)17-6-2-4-16-5-3-10-23-19(16)17/h2-6,10,14H,7-9,11-13H2,1H3,(H,24,25)
• InChIKey: PZGCFXKBDYOUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(quinoline-8-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'-(quinoline-8-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(quinolin-8-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12641066
• LogD (pH = 7.4): 0.31729335
• Log P: 0.32940367
• 摩尔折射率: 108.9559 cm^3
• 极化性: 42.505676 Å^3
• 极化表面积: 82.19 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: 1
• Log P: -0.75
• LOG S: -2.71
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 1