2-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol

• ChemBase编号: 387018
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1c(O)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccccc1O)nc[nH]2)C1CCC1
• InChI: InChI=1S/C22H26N4O3/c27-18-7-2-1-6-16(18)21(29)25-12-9-22(10-13-25)19-17(23-14-24-19)8-11-26(22)20(28)15-4-3-5-15/h1-2,6-7,14-15,27H,3-5,8-13H2,(H,23,24)
• InChIKey: ABVWMGMIKBFXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC传统名: 2-({5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• 别名: 2-{[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.178286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2870864
• LogD (pH = 7.4): 1.6637305
• Log P: 1.7425486
• 摩尔折射率: 109.0157 cm^3
• 极化性: 41.31547 Å^3
• 极化表面积: 89.53 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: 1.09
• LOG S: -2.43
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2