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

• ChemBase编号: 816429
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ccc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(cc1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-16-5-7-17(8-6-16)21(28)25-13-10-22(11-14-25)20-18(23-15-24-20)9-12-26(22)19(27)4-2/h5-8,15H,3-4,9-14H2,1-2H3,(H,23,24)
• InChIKey: HBIFVTXIVOHNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-ethylbenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(4-ethylbenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(4-ethylbenzoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3757198
• LogD (pH = 7.4): 1.8181806
• Log P: 1.8302749
• 摩尔折射率: 109.3037 cm^3
• 极化性: 41.3383 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3