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

• ChemBase编号: 644073
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)Cc1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H28N4O2/c1-3-27-17-6-4-16(5-7-17)14-19(26)25-12-9-21(10-13-25)20-18(22-15-23-20)8-11-24(21)2/h4-7,15H,3,8-14H2,1-2H3,(H,22,23)
• InChIKey: ZPKLPTLJHLPAPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63304853
• LogD (pH = 7.4): 0.7729726
• Log P: 1.1241567
• 摩尔折射率: 106.0266 cm^3
• 极化性: 40.704163 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: 2.06
• LOG S: -3.65
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4