3-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile

• ChemBase编号: 755345
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(C#N)ccc1)CC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C22H27N5O/c1-16(2)14-27-9-6-19-20(25-15-24-19)22(27)7-10-26(11-8-22)21(28)18-5-3-4-17(12-18)13-23/h3-5,12,15-16H,6-11,14H2,1-2H3,(H,24,25)
• InChIKey: ROIIWBVTFXLLQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• IUPAC传统名: 3-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• 别名: 3-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4787886
• LogD (pH = 7.4): 1.0903463
• Log P: 2.045254
• 摩尔折射率: 110.2292 cm^3
• 极化性: 41.64191 Å^3
• 极化表面积: 76.02 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: 1
• Log P: 1.64
• LOG S: -3.62
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3