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

• ChemBase编号: 379592
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc(c(cc1)O)OC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)OC)O)nc[nH]2
• InChI: InChI=1S/C21H28N4O3/c1-3-9-25-10-6-16-19(23-14-22-16)21(25)7-11-24(12-8-21)20(27)15-4-5-17(26)18(13-15)28-2/h4-5,13-14,26H,3,6-12H2,1-2H3,(H,22,23)
• InChIKey: MGFYZWURNUOPEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• IUPAC传统名: 2-methoxy-4-({5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)phenol
• 别名: 2-methoxy-4-[(5-propyl-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: 8.995352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.89558
• LogD (pH = 7.4): 0.6414224
• Log P: 1.0070744
• 摩尔折射率: 108.4801 cm^3
• 极化性: 41.105934 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.42
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4