2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

• ChemBase编号: 617905
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(CC(=O)N(CCOc2ccc(cc2)C)C)N(C2CCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCOc1ccc(cc1)C)C)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-16-7-9-18(10-8-16)27-14-13-23(2)20(25)15-19-21(26)22-11-12-24(19)17-5-3-4-6-17/h7-10,17,19H,3-6,11-15H2,1-2H3,(H,22,26)
• InChIKey: YAGXPABTOWGDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.076746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.032353524
• LogD (pH = 7.4): 1.6187667
• Log P: 1.992896
• 摩尔折射率: 104.9741 cm^3
• 极化性: 41.039543 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.48
• LOG S: -3.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7