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

• ChemBase编号: 695335
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1ccc(cc1)OCC)CC2
• Canonical SMILES: CCOc1ccc(cc1)CC(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H30N4O2/c1-3-26-12-9-19-21(24-16-23-19)22(26)10-13-25(14-11-22)20(27)15-17-5-7-18(8-6-17)28-4-2/h5-8,16H,3-4,9-15H2,1-2H3,(H,23,24)
• InChIKey: RWDKAXNCQNIVOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxyphenyl)-1-{5-ethyl-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-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(4-ethoxyphenyl)acetyl]-5-ethyl-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): -0.5087331
• LogD (pH = 7.4): 0.98042804
• Log P: 1.4809647
• 摩尔折射率: 110.7752 cm^3
• 极化性: 42.54556 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5