4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 602285
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c25-21-8-4-5-18(15-21)17-28-14-11-26-24(30)22(28)16-23(29)27-12-9-20(10-13-27)19-6-2-1-3-7-19/h1-8,15,20,22H,9-14,16-17H2,(H,26,30)
• InChIKey: JHKKCLKKSJKXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(3-fluorobenzyl)-3-[2-oxo-2-(4-phenyl-1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.508763
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.113001
• LogD (pH = 7.4): 2.6071692
• Log P: 2.6190875
• 摩尔折射率: 114.5821 cm^3
• 极化性: 44.157024 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.71
• LOG S: -3.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5