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

• ChemBase编号: 481067
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC(C)C)C)nnn(c1)CCc1ccccc1
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)CCc1ccccc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(2)13-23-11-12-25(16(3)19(23)26)20(27)18-14-24(22-21-18)10-9-17-7-5-4-6-8-17/h4-8,14-16H,9-13H2,1-3H3/t16-/m0/s1
• InChIKey: BMHGWBDVWBOBOX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-methyl-1-(2-methylpropyl)-4-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperazin-2-one
• IUPAC传统名: (3S)-3-methyl-1-(2-methylpropyl)-4-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperazin-2-one
• 别名: (3S*)-1-isobutyl-3-methyl-4-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-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): 2.4771423
• LogD (pH = 7.4): 2.4771423
• Log P: 2.4771423
• 摩尔折射率: 115.1551 cm^3
• 极化性: 39.291473 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.15
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5