4-(2,3-difluorobenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 368004
• 分子式: C19H18F2N2O3
• 平均质量: 360.3546264
• 单一同位素质量: 360.12854889
• SMILES: C(=O)(c1c(c(F)ccc1)F)N1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C19H18F2N2O3/c1-26-14-5-2-4-13(10-14)11-22-8-9-23(12-17(22)24)19(25)15-6-3-7-16(20)18(15)21/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: HOQFJEWJWZWLJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40413
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0703118
• LogD (pH = 7.4): 2.0703118
• Log P: 2.0703118
• 摩尔折射率: 92.1696 cm^3
• 极化性: 34.3884 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4