1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-phenoxybutan-1-one

• ChemBase编号: 690436
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C22H28N4O3/c1-17(27)26-12-9-19-21(24-16-23-19)22(26)10-13-25(14-11-22)20(28)8-5-15-29-18-6-3-2-4-7-18/h2-4,6-7,16H,5,8-15H2,1H3,(H,23,24)
• InChIKey: GXIKFEQUWXEDCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09440473
• LogD (pH = 7.4): 0.34805763
• Log P: 0.36015207
• 摩尔折射率: 109.7806 cm^3
• 极化性: 42.32132 Å^3
• 极化表面积: 78.53 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: 1.69
• LOG S: -3.53
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5