1-(3-chlorophenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 661740
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2cc(Cl)ccc2)n2c(nc1C)cccc2
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H19ClN4O2/c1-13-11-25(16-7-5-6-15(21)10-16)18(26)12-24(13)20(27)19-14(2)22-17-8-3-4-9-23(17)19/h3-10,13H,11-12H2,1-2H3
• InChIKey: SSJSCGVFMQLPGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-5-methyl-4-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperazin-2-one
• 别名: 1-(3-chlorophenyl)-5-methyl-4-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.275403
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6693524
• LogD (pH = 7.4): 1.7334731
• Log P: 1.7343591
• 摩尔折射率: 104.0096 cm^3
• 极化性: 39.055187 Å^3
• 极化表面积: 57.92 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: 2.66
• LOG S: -4.26
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2