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

• ChemBase编号: 551867
• 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)c1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-12-9-18-19(23-15-22-18)21(25)10-13-24(14-11-21)20(26)16-5-7-17(8-6-16)27-4-2/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,23)
• InChIKey: DOEBKMPEQYNRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48157552
• LogD (pH = 7.4): 1.0054568
• Log P: 1.5007993
• 摩尔折射率: 106.7238 cm^3
• 极化性: 40.48814 Å^3
• 极化表面积: 61.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.76
• 极化表面积: 61.46 Å^2