4-(3,5-difluoropyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 538577
• 分子式: C17H15F2N3O2
• 平均质量: 331.3167064
• 单一同位素质量: 331.11323318
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)ncc(cc1F)F
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C17H15F2N3O2/c1-11-2-4-13(5-3-11)22-7-6-21(10-15(22)23)17(24)16-14(19)8-12(18)9-20-16/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: RRSPBLVBPIHNOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3,5-difluoropyridine-2-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293098
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8430678
• LogD (pH = 7.4): 1.8430676
• Log P: 1.8430678
• 摩尔折射率: 83.3837 cm^3
• 极化性: 30.920849 Å^3
• 极化表面积: 53.51 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: 0.61
• LOG S: -2.14
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2