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

• ChemBase编号: 549512
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)COc1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-25-11-8-18-20(23-15-22-18)21(25)9-12-24(13-10-21)19(26)14-27-17-6-4-16(2)5-7-17/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: OIUSWCHPSOBJGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5118839
• LogD (pH = 7.4): 0.977277
• Log P: 1.4778131
• 摩尔折射率: 105.8448 cm^3
• 极化性: 40.630104 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.8
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4