2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile

• ChemBase编号: 628281
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C23H27N5O/c24-14-18-4-1-2-5-19(18)15-27-12-9-23(10-13-27)21-20(25-16-26-21)8-11-28(23)22(29)17-6-3-7-17/h1-2,4-5,16-17H,3,6-13,15H2,(H,25,26)
• InChIKey: VYXIAGACVPDULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.34998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.075303294
• LogD (pH = 7.4): 1.6538309
• Log P: 1.8956144
• 摩尔折射率: 112.4273 cm^3
• 极化性: 43.047493 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: 1.38
• LOG S: -3.48
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3