3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 518315
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)Cc1cccc(c1)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H31FN4O2/c1-19-5-7-20(8-6-19)18-30-10-9-27-25(32)23(30)16-24(31)29-13-11-28(12-14-29)17-21-3-2-4-22(26)15-21/h2-8,15,23H,9-14,16-18H2,1H3,(H,27,32)
• InChIKey: XFOOSKNRRWYVPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-4-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.317606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4716728
• LogD (pH = 7.4): 2.3417938
• Log P: 2.4329123
• 摩尔折射率: 123.5004 cm^3
• 极化性: 47.446526 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 4.29
• LOG S: -1.7
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6