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

• ChemBase编号: 413794
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1cc(C#N)ccc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)C#N)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-3-10-27-11-7-19-20(25-16-24-19)22(27)8-12-26(13-9-22)21(28)18-6-4-5-17(14-18)15-23/h4-6,14,16H,2-3,7-13H2,1H3,(H,24,25)
• InChIKey: AEQQIIUVFYKPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-butyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC传统名: 3-({5-butyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• 别名: 3-[(5-butyl-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: 12.955417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28160834
• LogD (pH = 7.4): 1.2830374
• Log P: 2.1248498
• 摩尔折射率: 110.3586 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.77
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4