methyl 4-[({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate

• ChemBase编号: 607695
• 分子式: C22H23FN2O4
• 平均质量: 398.4274232
• 单一同位素质量: 398.16418545
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(C(=O)OC)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O4/c1-29-22(28)17-7-5-15(6-8-17)12-24-21(27)18-9-10-20(26)25(14-18)13-16-3-2-4-19(23)11-16/h2-8,11,18H,9-10,12-14H2,1H3,(H,24,27)
• InChIKey: MSQNWJMHVMNQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[(3-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)methyl]benzoate
• 别名: methyl 4-[({[1-(3-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 14.5702505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.479146
• LogD (pH = 7.4): 2.479146
• Log P: 2.479146
• 摩尔折射率: 106.0273 cm^3
• 极化性: 40.455315 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: 2.54
• LOG S: -4.35
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6