2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 603969
• 分子式: C18H30N6O2S
• 平均质量: 394.5348
• 单一同位素质量: 394.21509523
• SMILES: n1c([nH]nc1C)SCCNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H30N6O2S/c1-13-21-18(23-22-13)27-10-8-19-16(25)11-15-17(26)20-7-9-24(15)12-14-5-3-2-4-6-14/h14-15H,2-12H2,1H3,(H,19,25)(H,20,26)(H,21,22,23)
• InChIKey: RDMQJVKLJMXACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.830767
• Log P: 1.0350273
• 摩尔折射率: 107.8261 cm^3
• 极化性: 41.234264 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.451352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8479185

Provided by Chembridge

• Log P: 2.97
• LOG S: -2.49
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3