1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one

• ChemBase编号: 649973
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C12(c3nc[nH]c3CCN1)CN(C(=O)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C17H20N4O/c22-15-6-8-17(16-14(7-9-20-17)18-12-19-16)11-21(15)10-13-4-2-1-3-5-13/h1-5,12,20H,6-11H2,(H,18,19)
• InChIKey: OACJTHOLJKIQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one
• IUPAC传统名: 1'-benzyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-piperidine]-6'-one
• 别名: 1'-benzyl-1,5,6,7-tetrahydro-6'H-spiro[imidazo[4,5-c]pyridine-4,3'-piperidin]-6'-one

理论计算性质

JChem

• Acid pKa: 12.944943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1487792
• LogD (pH = 7.4): 0.31041467
• Log P: 0.71071386
• 摩尔折射率: 84.5443 cm^3
• 极化性: 32.660873 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: 0.14
• LOG S: -2.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2