5-ethyl-1'-(quinoline-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 654953
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc3c(nccc3)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)cccn3)nc[nH]2
• InChI: InChI=1S/C22H25N5O/c1-2-27-11-7-19-20(25-15-24-19)22(27)8-12-26(13-9-22)21(28)17-5-6-18-16(14-17)4-3-10-23-18/h3-6,10,14-15H,2,7-9,11-13H2,1H3,(H,24,25)
• InChIKey: ABRPKAZZZGDAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(quinoline-6-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(quinoline-6-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(quinolin-6-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52463084
• LogD (pH = 7.4): 0.9710861
• Log P: 1.4593173
• 摩尔折射率: 109.4333 cm^3
• 极化性: 42.75413 Å^3
• 极化表面积: 65.12 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: 1.05
• LOG S: -2.83
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2