4-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}phenol

• ChemBase编号: 474379
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H28N4O2/c27-18-6-4-16(5-7-18)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(28)17-2-1-3-17/h4-7,15,17,27H,1-3,8-14H2,(H,23,24)
• InChIKey: NGSYOPMXRQFYOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.511203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0790769
• LogD (pH = 7.4): 0.90014344
• Log P: 1.5549766
• 摩尔折射率: 108.6866 cm^3
• 极化性: 41.82188 Å^3
• 极化表面积: 72.46 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: 1.2
• LOG S: -2.42
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3