2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide

• ChemBase编号: 816890
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-24(14-15-28-19-10-6-3-7-11-19)21(26)16-20-22(27)23-12-13-25(20)17-18-8-4-2-5-9-18/h3,6-7,10-11,18,20H,2,4-5,8-9,12-17H2,1H3,(H,23,27)
• InChIKey: FMXYWDXHAGHPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.160985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.004377986
• LogD (pH = 7.4): 1.7181016
• Log P: 2.239056
• 摩尔折射率: 109.2647 cm^3
• 极化性: 42.957195 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8