4-(3-chloro-4-fluorobenzoyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 500981
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H18ClFN2O3/c1-26-15-4-2-3-13(9-15)11-22-7-8-23(12-18(22)24)19(25)14-5-6-17(21)16(20)10-14/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: NFRHYZHYEGGNRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.404194
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5316546
• LogD (pH = 7.4): 2.5316546
• Log P: 2.5316546
• 摩尔折射率: 96.758 cm^3
• 极化性: 36.594868 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: 2.17
• LOG S: -3.8
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4