1-[(3-fluorophenyl)methyl]-4-(3-hydroxy-4-methylbenzoyl)piperazin-2-one

• ChemBase编号: 437518
• 分子式: C19H19FN2O3
• 平均质量: 342.3641632
• 单一同位素质量: 342.1379707
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C19H19FN2O3/c1-13-5-6-15(10-17(13)23)19(25)22-8-7-21(18(24)12-22)11-14-3-2-4-16(20)9-14/h2-6,9-10,23H,7-8,11-12H2,1H3
• InChIKey: VODJUXUQHITBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-(3-hydroxy-4-methylbenzoyl)piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-(3-hydroxy-4-methylbenzoyl)piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-4-(3-hydroxy-4-methylbenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.195948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2950504
• LogD (pH = 7.4): 2.288287
• Log P: 2.2951372
• 摩尔折射率: 92.5121 cm^3
• 极化性: 34.5063 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3