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

• ChemBase编号: 353969
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC(C)C)C)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(C(=O)[C@@H]1C)CC(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)11-23-9-10-25(15(3)19(23)26)20(27)18-13-24(22-21-18)12-16-5-7-17(28-4)8-6-16/h5-8,13-15H,9-12H2,1-4H3/t15-/m0/s1
• InChIKey: BLPGWOWWIVOTCB-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.623648
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0308099
• LogD (pH = 7.4): 2.0308099
• Log P: 2.0308099
• 摩尔折射率: 116.8633 cm^3
• 极化性: 40.063908 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4