[4-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenyl]methanol

• ChemBase编号: 716078
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c27-13-15-1-3-16(4-2-15)20(28)25-11-8-22(9-12-25)19-18(23-14-24-19)7-10-26(22)21(29)17-5-6-17/h1-4,14,17,27H,5-13H2,(H,23,24)
• InChIKey: PPHJMNQMLSDZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.348724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27035818
• LogD (pH = 7.4): 0.17210118
• Log P: 0.18419546
• 摩尔折射率: 109.2497 cm^3
• 极化性: 41.32227 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.82
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3