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

• ChemBase编号: 669315
• 分子式: C18H17F2N3O3
• 平均质量: 361.3426864
• 单一同位素质量: 361.12379786
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)ncc(cc1F)F
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H17F2N3O3/c1-26-14-4-2-3-12(7-14)10-22-5-6-23(11-16(22)24)18(25)17-15(20)8-13(19)9-21-17/h2-4,7-9H,5-6,10-11H2,1H3
• InChIKey: GIFBQKJXWDUVAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402054
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2384897
• LogD (pH = 7.4): 1.2384897
• Log P: 1.2384897
• 摩尔折射率: 89.6407 cm^3
• 极化性: 33.558205 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.17
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4