3-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]benzonitrile

• ChemBase编号: 452022
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)Cc1cc(C#N)ccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1)C#N)nc[nH]2
• InChI: InChI=1S/C21H25N5O2/c1-28-14-19(27)26-8-5-18-20(24-15-23-18)21(26)6-9-25(10-7-21)13-17-4-2-3-16(11-17)12-22/h2-4,11,15H,5-10,13-14H2,1H3,(H,23,24)
• InChIKey: TYYVSOWIYWGTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]benzonitrile
• IUPAC传统名: 3-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl]benzonitrile
• 别名: 3-{[5-(methoxyacetyl)-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: 12.3499775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1327765
• LogD (pH = 7.4): -0.16314419
• Log P: 0.49712798
• 摩尔折射率: 106.8805 cm^3
• 极化性: 40.7904 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.83
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4