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

• ChemBase编号: 421148
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CC1N(CC2CCCCC2)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nncn1C(C)C)C)CC1CCCCC1
• InChI: InChI=1S/C20H34N6O2/c1-15(2)26-14-22-23-18(26)13-24(3)19(27)11-17-20(28)21-9-10-25(17)12-16-7-5-4-6-8-16/h14-17H,4-13H2,1-3H3,(H,21,28)
• InChIKey: JLXIZMUXCYYNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.942496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8907204
• LogD (pH = 7.4): -0.17953756
• Log P: 0.31078333
• 摩尔折射率: 109.8872 cm^3
• 极化性: 41.836987 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.38
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7