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

• ChemBase编号: 770643
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C)Cc1ccccc1F
• InChI: InChI=1S/C24H30FN5O2/c1-17-13-20(14-18(2)27-17)28-9-11-29(12-10-28)23(31)15-22-24(32)26-7-8-30(22)16-19-5-3-4-6-21(19)25/h3-6,13-14,22H,7-12,15-16H2,1-2H3,(H,26,32)
• InChIKey: NGCZAGYTOGYLSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1822797
• LogD (pH = 7.4): -0.4891341
• Log P: 1.1312059
• 摩尔折射率: 121.3712 cm^3
• 极化性: 46.10595 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: 2.5
• LOG S: -3.37
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5