1-(3-chlorophenyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine

• ChemBase编号: 523786
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O/c1-14-5-6-24-13-17(21-18(24)11-14)19(25)23-9-7-22(8-10-23)16-4-2-3-15(20)12-16/h2-6,11-13H,7-10H2,1H3
• InChIKey: NNTVDEXIXKSPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• IUPAC传统名: 1-(3-chlorophenyl)-4-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperazine
• 别名: 2-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2942512
• LogD (pH = 7.4): 3.2990367
• Log P: 3.299098
• 摩尔折射率: 100.8308 cm^3
• 极化性: 37.135506 Å^3
• 极化表面积: 40.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -5.34
• 极化表面积: 40.85 Å^2