ethyl 3-({3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}amino)propanoate

• ChemBase编号: 427231
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)NCCC(=O)OCC)CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C19H27FN2O3/c1-2-25-18(23)11-12-21-19(24)22-13-5-6-15(14-22)9-10-16-7-3-4-8-17(16)20/h3-4,7-8,15H,2,5-6,9-14H2,1H3,(H,21,24)
• InChIKey: OJSNBNUJLNKIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-({3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}amino)propanoate
• IUPAC传统名: ethyl 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonylamino}propanoate
• 别名: ethyl N-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.716582
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9058743
• LogD (pH = 7.4): 2.9058745
• Log P: 2.9058745
• 摩尔折射率: 94.2614 cm^3
• 极化性: 36.26662 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8