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

• ChemBase编号: 722267
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H28N6O2/c1-12-20-15(22-21-12)10-19-16(24)9-14-17(25)18-7-8-23(14)11-13-5-3-2-4-6-13/h13-14H,2-11H2,1H3,(H,18,25)(H,19,24)(H,20,21,22)
• InChIKey: HKRCSWWHQAKWNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061528
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7270759
• LogD (pH = 7.4): -0.04830045
• Log P: 0.20019566
• 摩尔折射率: 95.2413 cm^3
• 极化性: 36.324528 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -0.28
• LOG S: -2.81
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6