1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 388323
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2C)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26N4O/c1-17-5-4-10-27-16-21(24-22(17)27)23(28)26-13-11-25(12-14-26)20-9-8-18-6-2-3-7-19(18)15-20/h2-7,10,16,20H,8-9,11-15H2,1H3
• InChIKey: ZPJFTGFWJHAIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 8-methyl-2-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3085877
• LogD (pH = 7.4): 2.9731174
• Log P: 3.3612916
• 摩尔折射率: 112.4759 cm^3
• 极化性: 42.13453 Å^3
• 极化表面积: 40.85 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: 0
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2