1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-phenoxypropan-1-one

• ChemBase编号: 631627
• 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)CCOc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCOc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)25-11-7-18-20(23-15-22-18)21(25)9-12-24(13-10-21)19(27)8-14-28-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3,(H,22,23)
• InChIKey: XHQBLVMCESDDDF-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}-3-phenoxypropan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-phenoxypropan-1-one
• 别名: 5-acetyl-1'-(3-phenoxypropanoyl)-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): -0.38306582
• LogD (pH = 7.4): 0.05939643
• Log P: 0.07149088
• 摩尔折射率: 105.0256 cm^3
• 极化性: 40.4837 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: 1.36
• LOG S: -3.15
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4