1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 339325
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc3c(OCC3)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)CCO3)nc[nH]2
• InChI: InChI=1S/C22H26N4O3/c1-2-19(27)26-9-5-17-20(24-14-23-17)22(26)7-10-25(11-8-22)21(28)16-3-4-18-15(13-16)6-12-29-18/h3-4,13-14H,2,5-12H2,1H3,(H,23,24)
• InChIKey: BLKIPGYCRXCXRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2,3-dihydro-1-benzofuran-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-5-propionyl-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): 0.29994696
• LogD (pH = 7.4): 0.74240774
• Log P: 0.7545021
• 摩尔折射率: 109.4343 cm^3
• 极化性: 41.306076 Å^3
• 极化表面积: 78.53 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: 1.22
• LOG S: -3.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2