2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile

• ChemBase编号: 773448
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(C#N)cccc1)CC2
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H21N5O2/c1-14(26)25-9-6-17-18(23-13-22-17)20(25)7-10-24(11-8-20)19(27)16-5-3-2-4-15(16)12-21/h2-5,13H,6-11H2,1H3,(H,22,23)
• InChIKey: FFXCSTMVISPSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC传统名: 2-({5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• 别名: 2-[(5-acetyl-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: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42671147
• LogD (pH = 7.4): 0.015750749
• Log P: 0.027845193
• 摩尔折射率: 100.7562 cm^3
• 极化性: 37.744232 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.88
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 1