1-(4-chlorophenyl)-4-(3,5-difluoropyridine-2-carbonyl)-5-methylpiperazin-2-one

• ChemBase编号: 466266
• 分子式: C17H14ClF2N3O2
• 平均质量: 365.7617664
• 单一同位素质量: 365.07426082
• SMILES: N1(C(=O)c2ncc(cc2F)F)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H14ClF2N3O2/c1-10-8-23(13-4-2-11(18)3-5-13)15(24)9-22(10)17(25)16-14(20)6-12(19)7-21-16/h2-7,10H,8-9H2,1H3
• InChIKey: NWTGPEJOECIEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.350266
• LogD (pH = 7.4): 2.350266
• Log P: 2.350266
• 摩尔折射率: 87.5661 cm^3
• 极化性: 32.940544 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: 1.47
• LOG S: -3.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2