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

• ChemBase编号: 727989
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(cc1)O)CC2
• Canonical SMILES: O=C(c1ccc(cc1)O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24N4O3/c26-16-5-3-14(4-6-16)19(27)24-11-8-21(9-12-24)18-17(22-13-23-18)7-10-25(21)20(28)15-1-2-15/h3-6,13,15,26H,1-2,7-12H2,(H,22,23)
• InChIKey: ABBLTWAGIZDVQG-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)phenol
• IUPAC传统名: 4-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• 别名: 4-{[5-(cyclopropylcarbonyl)-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: 8.463162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19295558
• LogD (pH = 7.4): 0.60002357
• Log P: 0.6479799
• 摩尔折射率: 104.4147 cm^3
• 极化性: 39.477177 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: 0.15
• LOG S: -2.83
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2