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

• ChemBase编号: 708508
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccc(C#N)cc1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H23N5O2/c23-13-15-1-3-16(4-2-15)20(28)26-11-8-22(9-12-26)19-18(24-14-25-19)7-10-27(22)21(29)17-5-6-17/h1-4,14,17H,5-12H2,(H,24,25)
• InChIKey: PGCTUNZYSZCRMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC传统名: 4-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• 别名: 4-{[5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35308778
• LogD (pH = 7.4): 0.7955471
• Log P: 0.8076414
• 摩尔折射率: 108.1554 cm^3
• 极化性: 40.693405 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.76
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2