(3S)-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 334870
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC)C)nnn(c1)CC1CCCCC1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-20-9-10-22(13(2)16(20)23)17(24)15-12-21(19-18-15)11-14-7-5-4-6-8-14/h12-14H,3-11H2,1-2H3/t13-/m0/s1
• InChIKey: JLSDKCAXUTXOBT-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.629253
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.690796
• LogD (pH = 7.4): 1.6907961
• Log P: 1.6907961
• 摩尔折射率: 102.5369 cm^3
• 极化性: 34.600735 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.01
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3