2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 369896
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: c1(cc(=O)c(co1)OC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H19FN2O4/c1-24-17-12-25-16(10-15(17)22)18(23)21-7-5-20(6-8-21)11-13-3-2-4-14(19)9-13/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: XJNNPDDPRMVFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-5-methoxypyran-4-one
• 别名: 2-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1337992
• LogD (pH = 7.4): 1.433961
• Log P: 1.4395132
• 摩尔折射率: 92.4541 cm^3
• 极化性: 34.39627 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.26
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4