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

• ChemBase编号: 468528
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC(C)C)C)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12(2)9-24-6-7-26(13(3)18(24)27)19(28)17-11-25(23-22-17)10-14-4-5-15(21)8-16(14)20/h4-5,8,11-13H,6-7,9-10H2,1-3H3/t13-/m0/s1
• InChIKey: HRUAGZKCVVHKLQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{1-[(2-chloro-4-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-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-4-{[1-(2-chloro-4-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): 2.9352276
• LogD (pH = 7.4): 2.9352279
• Log P: 2.9352279
• 摩尔折射率: 115.4213 cm^3
• 极化性: 39.181583 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: 3.66
• LOG S: -3.18
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4