1'-(2H-1,3-benzodioxol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 362129
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12C3(NCCc2[nH]cn1)CCN(c1cc2c(OCO2)cc1)CC3
• Canonical SMILES: C1Cc2[nH]cnc2C2(N1)CCN(CC2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O2/c1-2-14-15(23-11-22-14)9-12(1)21-7-4-17(5-8-21)16-13(3-6-20-17)18-10-19-16/h1-2,9-10,20H,3-8,11H2,(H,18,19)
• InChIKey: NZRCXHLAFNONSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2H-1,3-benzodioxol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2H-1,3-benzodioxol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1,3-benzodioxol-5-yl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3830974
• LogD (pH = 7.4): 0.17669302
• Log P: 0.9950916
• 摩尔折射率: 86.7924 cm^3
• 极化性: 33.22475 Å^3
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.25
• 极化表面积: 62.41 Å^2
• 可自由旋转的化学键: 1