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

• ChemBase编号: 706903
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: C(C(=O)N1CCN(Cc2cc(F)ccc2)CC1)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CC1N(CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C25H31FN4O2/c26-22-8-4-7-21(17-22)19-28-13-15-30(16-14-28)24(31)18-23-25(32)27-10-12-29(23)11-9-20-5-2-1-3-6-20/h1-8,17,23H,9-16,18-19H2,(H,27,32)
• InChIKey: BYZUJVOJGZAONN-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-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-oxoethyl)-4-(2-phenylethyl)piperazin-2-one
• 别名: 3-{2-[4-(3-fluorobenzyl)-1-piperazinyl]-2-oxoethyl}-4-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.340544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.040739376
• LogD (pH = 7.4): 2.066071
• Log P: 2.208152
• 摩尔折射率: 123.2142 cm^3
• 极化性: 47.449574 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -1.83
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7