2-(2H-1,3-benzodioxol-5-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 855716
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C21H26N4O3/c1-2-25-8-5-16-20(23-13-22-16)21(25)6-9-24(10-7-21)19(26)12-15-3-4-17-18(11-15)28-14-27-17/h3-4,11,13H,2,5-10,12,14H2,1H3,(H,22,23)
• InChIKey: LUUHYQNPDIIAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-(1,3-benzodioxol-5-ylacetyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0846363
• LogD (pH = 7.4): 0.4045248
• Log P: 0.9050615
• 摩尔折射率: 105.3303 cm^3
• 极化性: 40.663105 Å^3
• 极化表面积: 70.69 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.7
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3