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

• ChemBase编号: 820326
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H25N5O/c23-13-17-3-1-2-4-18(17)14-26-11-8-22(9-12-26)20-19(24-15-25-20)7-10-27(22)21(28)16-5-6-16/h1-4,15-16H,5-12,14H2,(H,24,25)
• InChIKey: IAVAGDJSUYAYCL-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'-ylmethyl}benzonitrile
• IUPAC传统名: 2-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile
• 别名: 2-{[5-(cyclopropylcarbonyl)-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): -0.5198714
• LogD (pH = 7.4): 1.2092621
• Log P: 1.4510458
• 摩尔折射率: 107.8263 cm^3
• 极化性: 41.20589 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: 0.81
• LOG S: -2.89
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3