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

• ChemBase编号: 755028
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCC)CC2)n(cnc1)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cncn1C)nc[nH]2
• InChI: InChI=1S/C18H26N6O/c1-3-7-24-8-4-14-16(21-12-20-14)18(24)5-9-23(10-6-18)17(25)15-11-19-13-22(15)2/h11-13H,3-10H2,1-2H3,(H,20,21)
• InChIKey: LFXMLPZXAWXZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-1H-imidazole-5-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(3-methylimidazole-4-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-methyl-1H-imidazol-5-yl)carbonyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5059972
• LogD (pH = 7.4): -0.8653412
• Log P: -0.15060782
• 摩尔折射率: 97.765 cm^3
• 极化性: 36.567295 Å^3
• 极化表面积: 70.05 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.16
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3