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

• ChemBase编号: 369285
• 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)c3cc(OC)ccc3)CC2)ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-26-14-4-2-3-12(9-14)17(24)22-5-7-23(8-6-22)18(25)16-15(20)10-13(19)11-21-16/h2-4,9-11H,5-8H2,1H3
• InChIKey: WRRXQXKLAYFBDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(3-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: 33.358418 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: -0.01
• LOG S: -3.14
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3