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

• ChemBase编号: 555086
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ccc(C#N)cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)C#N)nc[nH]2
• InChI: InChI=1S/C21H23N5O3/c1-29-13-18(27)26-9-6-17-19(24-14-23-17)21(26)7-10-25(11-8-21)20(28)16-4-2-15(12-22)3-5-16/h2-5,14H,6-11,13H2,1H3,(H,23,24)
• InChIKey: PDQGNUBPIIQUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• IUPAC传统名: 4-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}benzonitrile
• 别名: 4-{[5-(methoxyacetyl)-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: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6008158
• LogD (pH = 7.4): -0.15836991
• Log P: -0.14627635
• 摩尔折射率: 107.2096 cm^3
• 极化性: 40.29508 Å^3
• 极化表面积: 102.32 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: 5
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.39
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 3