(1-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-yl)urea

• ChemBase编号: 328880
• 分子式: C17H23FN4O3
• 平均质量: 350.3879232
• 单一同位素质量: 350.17541884
• SMILES: N1(C(=O)C(NC(=O)N)C(C)C)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: NC(=O)NC(C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)C(C)C
• InChI: InChI=1S/C17H23FN4O3/c1-11(2)15(20-17(19)25)16(24)22-7-6-21(14(23)10-22)9-12-4-3-5-13(18)8-12/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H3,19,20,25)
• InChIKey: WAMKKPVBYLLCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-yl)urea
• IUPAC传统名: 1-{4-[(3-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-3-methyl-1-oxobutan-2-ylurea
• 别名: N-(1-{[4-(3-fluorobenzyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.655279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2485374
• LogD (pH = 7.4): 0.2485374
• Log P: 0.24853744
• 摩尔折射率: 89.7892 cm^3
• 极化性: 34.376656 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.23
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5