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

• ChemBase编号: 695212
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: N1(C(=O)c2ncc(cc2F)F)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-11-17(24)23(13-3-5-14(26-2)6-4-13)8-7-22(11)18(25)16-15(20)9-12(19)10-21-16/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: WOSQHWPEASJMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311878
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7407393
• LogD (pH = 7.4): 1.7407393
• Log P: 1.7407393
• 摩尔折射率: 89.2996 cm^3
• 极化性: 33.54858 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: 0.45
• LOG S: -2.22
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3