1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethan-1-one

• ChemBase编号: 648978
• 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)C)CCN(C(=O)COCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)COCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)25-10-7-18-20(23-15-22-18)21(25)8-11-24(12-9-21)19(27)14-28-13-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3,(H,22,23)
• InChIKey: CXMZZYDVPPDWNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethanone
• 别名: 5-acetyl-1'-[(benzyloxy)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5866305
• LogD (pH = 7.4): -0.1441683
• Log P: -0.13207386
• 摩尔折射率: 105.4301 cm^3
• 极化性: 40.49402 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: 1.49
• LOG S: -3.26
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4