1-(3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane

• ChemBase编号: 576916
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN1CCN(CC1)CCOC)C(=O)N1CCCCCC1
• Canonical SMILES: COCCN1CCN(CC1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H35N5O2/c1-19-7-10-28-20(18-26-13-11-25(12-14-26)15-16-30-2)22(24-21(28)17-19)23(29)27-8-5-3-4-6-9-27/h7,10,17H,3-6,8-9,11-16,18H2,1-2H3
• InChIKey: ZIASORYVVKFRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane
• IUPAC传统名: 1-(3-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}-7-methylimidazo[1,2-a]pyridine-2-carbonyl)azepane
• 别名: 2-(1-azepanylcarbonyl)-3-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3730728
• LogD (pH = 7.4): 1.3608077
• Log P: 1.9132904
• 摩尔折射率: 121.7342 cm^3
• 极化性: 45.958195 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.17
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 5