4-(3,5-difluoropyridine-2-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 442276
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H19F2N3O2/c1-12-5-13(2)7-14(6-12)10-23-3-4-24(11-17(23)25)19(26)18-16(21)8-15(20)9-22-18/h5-9H,3-4,10-11H2,1-2H3
• InChIKey: MZPMFJLCQSHVFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402067
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4230037
• LogD (pH = 7.4): 2.4230037
• Log P: 2.4230037
• 摩尔折射率: 93.2599 cm^3
• 极化性: 34.5048 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.7
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3