8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase编号: 712463
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCN2C(C1)C(=O)NCC2)C
• InChI: InChI=1S/C19H22FN5O2/c1-12-17(13(2)25(22-12)15-5-3-14(20)4-6-15)19(27)24-10-9-23-8-7-21-18(26)16(23)11-24/h3-6,16H,7-11H2,1-2H3,(H,21,26)
• InChIKey: HIQKQCMGVWWIFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC传统名: 8-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• 别名: 8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.71489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5639866
• LogD (pH = 7.4): 0.6123054
• Log P: 0.61295784
• 摩尔折射率: 99.879 cm^3
• 极化性: 37.63672 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.58
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2