1-(3,5-difluoropyridine-2-carbonyl)-4-(2-methoxybenzoyl)piperazine

• ChemBase编号: 609993
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)ncc(cc1F)F
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-26-15-5-3-2-4-13(15)17(24)22-6-8-23(9-7-22)18(25)16-14(20)10-12(19)11-21-16/h2-5,10-11H,6-9H2,1H3
• InChIKey: BKVRGHGWPIYFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(2-methoxybenzoyl)piperazine
• 别名: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(2-methoxybenzoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.495337
• LogD (pH = 7.4): 1.4953371
• Log P: 1.4953371
• 摩尔折射率: 90.2887 cm^3
• 极化性: 33.360355 Å^3
• 极化表面积: 62.74 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: -0.3
• LOG S: -2.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3