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

• ChemBase编号: 542657
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)OCO3)nc[nH]2
• InChI: InChI=1S/C19H22N4O3/c1-22-7-4-14-17(21-11-20-14)19(22)5-8-23(9-6-19)18(24)13-2-3-15-16(10-13)26-12-25-15/h2-3,10-11H,4-9,12H2,1H3,(H,20,21)
• InChIKey: HWTIGRSEUSNRBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1717234
• LogD (pH = 7.4): 0.22677347
• Log P: 0.5680881
• 摩尔折射率: 96.5303 cm^3
• 极化性: 36.77833 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.11
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 1