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

• ChemBase编号: 765620
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)13-26-9-6-18-20(24-14-23-18)22(26)7-10-25(11-8-22)21(28)17-5-4-16(3)19(27)12-17/h4-5,12,14-15,27H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: QFLYDKUJMHLJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.252532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13855672
• LogD (pH = 7.4): 1.4250271
• Log P: 2.106232
• 摩尔折射率: 111.5297 cm^3
• 极化性: 42.182167 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: 2.13
• LOG S: -3.23
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3