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

• ChemBase编号: 761222
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)COc1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-2-18(26)25-11-8-17-20(23-15-22-17)21(25)9-12-24(13-10-21)19(27)14-28-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,22,23)
• InChIKey: FWZLLRJRGXFOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-phenoxyacetyl)-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-phenoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(phenoxyacetyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.080459036
• LogD (pH = 7.4): 0.52291965
• Log P: 0.535014
• 摩尔折射率: 104.9531 cm^3
• 极化性: 40.48328 Å^3
• 极化表面积: 78.53 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: 1.32
• LOG S: -3.12
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4