1-[4-(4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenyl]ethan-1-one

• ChemBase编号: 779038
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H19ClN4O2/c1-14(26)15-2-5-17(6-3-15)23-8-10-24(11-9-23)20(27)18-13-25-12-16(21)4-7-19(25)22-18/h2-7,12-13H,8-11H2,1H3
• InChIKey: VSXZKJITSJWZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-(4-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}piperazin-1-yl)phenyl]ethanone
• 别名: 1-(4-{4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3390048
• LogD (pH = 7.4): 2.3432696
• Log P: 2.3433242
• 摩尔折射率: 106.1924 cm^3
• 极化性: 39.13374 Å^3
• 极化表面积: 57.92 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: 0
• Log P: 1.82
• LOG S: -4.68
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3