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

• ChemBase编号: 366355
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C25H31FN4O2/c1-18-6-5-9-22(19(18)2)28-12-14-29(15-13-28)24(31)16-23-25(32)27-10-11-30(23)17-20-7-3-4-8-21(20)26/h3-9,23H,10-17H2,1-2H3,(H,27,32)
• InChIKey: BKDPAGIGIVFAES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7025473
• LogD (pH = 7.4): 3.1046112
• Log P: 3.1129808
• 摩尔折射率: 124.4275 cm^3
• 极化性: 46.99101 Å^3
• 极化表面积: 55.89 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: 3.4
• LOG S: -3.46
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5