3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile

• ChemBase编号: 415162
• 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(CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H25N5O/c23-13-16-2-1-3-17(12-16)14-26-10-7-22(8-11-26)20-19(24-15-25-20)6-9-27(22)21(28)18-4-5-18/h1-3,12,15,18H,4-11,14H2,(H,24,25)
• InChIKey: GXZHTXGJALNBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile
• IUPAC传统名: 3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}benzonitrile
• 别名: 3-{[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: 12.349994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1788695
• LogD (pH = 7.4): 0.7907716
• Log P: 1.4510458
• 摩尔折射率: 107.8263 cm^3
• 极化性: 41.205566 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