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

• ChemBase编号: 459618
• 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)C(Oc1ccccc1)C)CC2
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-15(28-17-6-4-3-5-7-17)20(27)24-12-9-21(10-13-24)19-18(22-14-23-19)8-11-25(21)16(2)26/h3-7,14-15H,8-13H2,1-2H3,(H,22,23)
• InChIKey: NFAITFTXEYYPHL-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-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}-2-phenoxypropan-1-one
• 别名: 5-acetyl-1'-(2-phenoxypropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.34997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.051314257
• LogD (pH = 7.4): 0.39114794
• Log P: 0.40324238
• 摩尔折射率: 104.8201 cm^3
• 极化性: 40.48312 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.96
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3