5-cyclobutanecarbonyl-1'-(piperidin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 778801
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C1CNCCC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CCCNC1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H31N5O/c26-19(15-3-1-4-15)25-10-6-17-18(23-14-22-17)20(25)7-11-24(12-8-20)16-5-2-9-21-13-16/h14-16,21H,1-13H2,(H,22,23)
• InChIKey: CNOPSUVUXKESHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(piperidin-3-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(piperidin-3-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-piperidin-3-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35154
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7340147
• LogD (pH = 7.4): -2.0504713
• Log P: 0.41620624
• 摩尔折射率: 102.0287 cm^3
• 极化性: 39.790802 Å^3
• 极化表面积: 64.26 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.31
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 2