N-cyclohexyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 766268
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(C1N(C(C)C)CCNC1=O)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCCCC1)Cc1ccccn1)C(C)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)24-13-12-23-21(27)19(24)14-20(26)25(18-9-4-3-5-10-18)15-17-8-6-7-11-22-17/h6-8,11,16,18-19H,3-5,9-10,12-15H2,1-2H3,(H,23,27)
• InChIKey: GQMGJXOWCHWVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-cyclohexyl-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-cyclohexyl-2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.172218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27662775
• LogD (pH = 7.4): 1.5367811
• Log P: 1.6416492
• 摩尔折射率: 105.0826 cm^3
• 极化性: 41.378094 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.32
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6