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

• ChemBase编号: 860782
• 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)c1c(ccc(c1)C)O)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)O
• InChI: InChI=1S/C22H26N4O3/c1-14-2-5-18(27)16(12-14)21(29)25-10-7-22(8-11-25)19-17(23-13-24-19)6-9-26(22)20(28)15-3-4-15/h2,5,12-13,15,27H,3-4,6-11H2,1H3,(H,23,24)
• InChIKey: VUORVICDOAMASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4-methylphenol
• IUPAC传统名: 2-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4-methylphenol
• 别名: 2-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.531919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3564463
• LogD (pH = 7.4): 1.7685357
• Log P: 1.8114012
• 摩尔折射率: 109.4559 cm^3
• 极化性: 41.239697 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: 0.98
• LOG S: -2.33
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2