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

• ChemBase编号: 324632
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O3/c1-26-18-7-3-4-15(11-18)12-19(24)23-9-8-22(20(25)14-23)13-16-5-2-6-17(21)10-16/h2-7,10-11H,8-9,12-14H2,1H3
• InChIKey: AAMZCUOVBCMDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.416515
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9077753
• LogD (pH = 7.4): 1.9077753
• Log P: 1.9077753
• 摩尔折射率: 96.0046 cm^3
• 极化性: 36.69283 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.15
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5