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

• ChemBase编号: 843991
• 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)c1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H26N4O3/c27-17-6-2-5-16(13-17)20(28)25-11-8-22(9-12-25)19-18(23-14-24-19)7-10-26(22)21(29)15-3-1-4-15/h2,5-6,13-15,27H,1,3-4,7-12H2,(H,23,24)
• InChIKey: OLLIRXIBEDFTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC传统名: 3-({5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• 别名: 3-{[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: 8.818781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63778716
• LogD (pH = 7.4): 1.0642974
• Log P: 1.0925486
• 摩尔折射率: 109.0157 cm^3
• 极化性: 41.313473 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: 0.73
• LOG S: -2.12
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2