4-[2-(3-fluorophenoxy)acetyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 561559
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: N1(C(=O)CN(C(=O)COc2cc(F)ccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O4/c1-26-17-6-2-4-15(10-17)12-22-8-9-23(13-19(22)24)20(25)14-27-18-7-3-5-16(21)11-18/h2-7,10-11H,8-9,12-14H2,1H3
• InChIKey: UANKFAFELQRQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.489483
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5903391
• LogD (pH = 7.4): 1.5903391
• Log P: 1.5903391
• 摩尔折射率: 97.2448 cm^3
• 极化性: 37.402775 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6