3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 853316
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(N1CCCCCCC1)CC1N(CCNC1=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O2/c1-17-7-9-18(10-8-17)16-24-14-11-22-21(26)19(24)15-20(25)23-12-5-3-2-4-6-13-23/h7-10,19H,2-6,11-16H2,1H3,(H,22,26)
• InChIKey: WAGODFGSVRRUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(1-azocanyl)-2-oxoethyl]-4-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.489749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3844537
• LogD (pH = 7.4): 2.4023416
• Log P: 2.458121
• 摩尔折射率: 103.9653 cm^3
• 极化性: 40.35729 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -1.45
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4