ethyl 1-(2-acetamidoacetyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 756698
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: C1(CN(C(=O)CNC(=O)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CNC(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-3-26-18(25)19(11-15-5-7-16(20)8-6-15)9-4-10-22(13-19)17(24)12-21-14(2)23/h5-8H,3-4,9-13H2,1-2H3,(H,21,23)
• InChIKey: RPKKDBZKSZPJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-acetamidoacetyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-acetamidoacetyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(N-acetylglycyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.954463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3205895
• LogD (pH = 7.4): 1.3205885
• Log P: 1.3205895
• 摩尔折射率: 94.2218 cm^3
• 极化性: 36.45533 Å^3
• 极化表面积: 75.71 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: 2.48
• LOG S: -2.8
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5