1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 507905
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1cccnc1)nc[nH]2
• InChI: InChI=1S/C21H27N5O2/c1-2-18(27)26-11-7-17-20(24-15-23-17)21(26)8-12-25(13-9-21)19(28)6-5-16-4-3-10-22-14-16/h3-4,10,14-15H,2,5-9,11-13H2,1H3,(H,23,24)
• InChIKey: DEHZMYSTAFLNSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 5-propionyl-1'-(3-pyridin-3-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46712023
• LogD (pH = 7.4): 0.06592992
• Log P: 0.07934647
• 摩尔折射率: 106.157 cm^3
• 极化性: 40.74285 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.29
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4