1-{1'-[(3-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 635733
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(CC2)Cc1cc(OC)ccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cccc(c1)OC)nc[nH]2
• InChI: InChI=1S/C21H28N4O2/c1-3-19(26)25-10-7-18-20(23-15-22-18)21(25)8-11-24(12-9-21)14-16-5-4-6-17(13-16)27-2/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,22,23)
• InChIKey: NRUCYOQOJZBLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(3-methoxyphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(3-methoxyphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-(3-methoxybenzyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4645646
• LogD (pH = 7.4): 0.5219026
• Log P: 1.3580179
• 摩尔折射率: 105.7956 cm^3
• 极化性: 40.780174 Å^3
• 极化表面积: 61.46 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: 1.46
• LOG S: -3.13
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4