3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one

• ChemBase编号: 716829
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(C(=O)N(CC1)C)CCCC)C(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-3-4-7-16-19(25)21(2)12-13-23(16)18(24)10-9-15-14-22-11-6-5-8-17(22)20-15/h5-6,8,11,14,16H,3-4,7,9-10,12-13H2,1-2H3
• InChIKey: CFQNCDADORFZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-1-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5441067
• LogD (pH = 7.4): 1.2561117
• Log P: 1.2834837
• 摩尔折射率: 96.9879 cm^3
• 极化性: 37.07604 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 6