1-[1'-(2H-1,3-benzodioxole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 648626
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C21H24N4O4/c1-2-18(26)25-8-5-15-19(23-12-22-15)21(25)6-9-24(10-7-21)20(27)14-3-4-16-17(11-14)29-13-28-16/h3-4,11-12H,2,5-10,13H2,1H3,(H,22,23)
• InChIKey: AWUXBXQHFWVYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2H-1,3-benzodioxole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2H-1,3-benzodioxole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(1,3-benzodioxol-5-ylcarbonyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Log P: 0.49551833
• 摩尔折射率: 105.4284 cm^3
• 极化性: 40.251328 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04096325
• LogD (pH = 7.4): 0.48342398

Provided by Chembridge

• Log P: 0.1
• LOG S: -3.49
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1