(3S)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 411970
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC(C)C)C)nnn(c1)Cc1c(F)cccc1
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H24FN5O2/c1-13(2)10-23-8-9-25(14(3)18(23)26)19(27)17-12-24(22-21-17)11-15-6-4-5-7-16(15)20/h4-7,12-14H,8-11H2,1-3H3/t14-/m0/s1
• InChIKey: OAIKVBWPPCZEEE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-4-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623648
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.331183
• LogD (pH = 7.4): 2.3311832
• Log P: 2.3311832
• 摩尔折射率: 110.6165 cm^3
• 极化性: 37.246033 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.6
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4