1-[(3,5-dimethylphenyl)methyl]-4-(3-fluoropyridin-4-yl)piperazin-2-one

• ChemBase编号: 528591
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(CC(=O)N(Cc2cc(cc(c2)C)C)CC1)c1c(F)cncc1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ccncc1F
• InChI: InChI=1S/C18H20FN3O/c1-13-7-14(2)9-15(8-13)11-22-6-5-21(12-18(22)23)17-3-4-20-10-16(17)19/h3-4,7-10H,5-6,11-12H2,1-2H3
• InChIKey: MCHCLZXUNQTTJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(3-fluoropyridin-4-yl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(3-fluoropyridin-4-yl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(3-fluoro-4-pyridinyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.514103
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0638602
• LogD (pH = 7.4): 2.6755583
• Log P: 2.704503
• 摩尔折射率: 88.9723 cm^3
• 极化性: 33.034225 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3