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

• ChemBase编号: 706308
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C)nc[nH]2
• InChI: InChI=1S/C19H24N4O2S/c1-3-16(24)23-9-6-14-17(21-12-20-14)19(23)7-10-22(11-8-19)18(25)15-5-4-13(2)26-15/h4-5,12H,3,6-11H2,1-2H3,(H,20,21)
• InChIKey: BTPCPIQAYYIBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(5-methylthiophene-2-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'-(5-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(5-methyl-2-thienyl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9764721
• LogD (pH = 7.4): 1.4189327
• Log P: 1.431027
• 摩尔折射率: 101.6077 cm^3
• 极化性: 38.204388 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2