1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenoxyethan-1-one

• ChemBase编号: 458015
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)COc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-28-13-19(27)25-10-7-17-20(23-15-22-17)21(25)8-11-24(12-9-21)18(26)14-29-16-5-3-2-4-6-16/h2-6,15H,7-14H2,1H3,(H,22,23)
• InChIKey: BFOJSELHEIMYRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenoxyethanone
• 别名: 5-(methoxyacetyl)-1'-(phenoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7941828
• LogD (pH = 7.4): -0.35173696
• Log P: -0.3396434
• 摩尔折射率: 106.7796 cm^3
• 极化性: 41.198914 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.69
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 5