ethyl 2-({3-[(furan-2-ylformamido)methyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 569029
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: C(=O)(N1CC(CNC(=O)c2occc2)CCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C16H23N3O5/c1-2-23-14(20)10-18-16(22)19-7-3-5-12(11-19)9-17-15(21)13-6-4-8-24-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,17,21)(H,18,22)
• InChIKey: IAJBIRISRGVXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({3-[(furan-2-ylformamido)methyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{3-[(furan-2-ylformamido)methyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({3-[(2-furoylamino)methyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 13.802881
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26551744
• LogD (pH = 7.4): -0.26551753
• Log P: -0.26551738
• 摩尔折射率: 86.0412 cm^3
• 极化性: 32.806324 Å^3
• 极化表面积: 100.88 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -4.45
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5