methyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate

• ChemBase编号: 501322
• 分子式: C18H31N3O4
• 平均质量: 353.45644
• 单一同位素质量: 353.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)CC1CCCCC1
• Canonical SMILES: COC(=O)CCCNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C18H31N3O4/c1-25-17(23)8-5-9-19-16(22)12-15-18(24)20-10-11-21(15)13-14-6-3-2-4-7-14/h14-15H,2-13H2,1H3,(H,19,22)(H,20,24)
• InChIKey: DZEDEQVMDAIYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• IUPAC传统名: methyl 4-{2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamido}butanoate
• 别名: methyl 4-({[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 14.19174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6980134
• LogD (pH = 7.4): 0.017970184
• Log P: 0.52088165
• 摩尔折射率: 94.1239 cm^3
• 极化性: 37.17296 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -1.78
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8