4-[(2-fluorophenyl)methyl]-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 386395
• 分子式: C23H28FN5O2
• 平均质量: 425.4991232
• 单一同位素质量: 425.22270338
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C23H28FN5O2/c1-17-5-4-8-21(26-17)27-11-13-28(14-12-27)22(30)15-20-23(31)25-9-10-29(20)16-18-6-2-3-7-19(18)24/h2-8,20H,9-16H2,1H3,(H,25,31)
• InChIKey: HOHQLMSSLFQRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-3-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-{2-[4-(6-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.352249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31828466
• LogD (pH = 7.4): 1.3805611
• Log P: 1.5942932
• 摩尔折射率: 117.0932 cm^3
• 极化性: 44.348835 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.12
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5