2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 541104
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncccc1C)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1ncccc1C
• InChI: InChI=1S/C21H32N4O2/c1-16-6-5-10-22-18(16)9-11-23-20(26)14-19-21(27)24-12-13-25(19)15-17-7-3-2-4-8-17/h5-6,10,17,19H,2-4,7-9,11-15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BYXORYFINNDUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(3-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(3-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.027017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6400328
• LogD (pH = 7.4): 1.2051612
• Log P: 1.710037
• 摩尔折射率: 105.4899 cm^3
• 极化性: 41.30338 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -2.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7