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

• ChemBase编号: 591324
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCC)CC3
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C14H22N4O/c1-2-3-12(19)18-8-5-14(6-9-18)13-11(4-7-17-14)15-10-16-13/h10,17H,2-9H2,1H3,(H,15,16)
• InChIKey: IURFGNWUUZKXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• IUPAC传统名: 1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• 别名: 1'-butyryl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5650163
• LogD (pH = 7.4): -1.0072984
• Log P: -0.1472632
• 摩尔折射率: 74.0261 cm^3
• 极化性: 28.59832 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2