methyl 3-({1-[(2-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate

• ChemBase编号: 582026
• 分子式: C17H21FN2O4
• 平均质量: 336.3580432
• 单一同位素质量: 336.14853538
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC(=O)OC)Cc1c(F)cccc1
• Canonical SMILES: COC(=O)CCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN2O4/c1-24-16(22)8-9-19-17(23)13-6-7-15(21)20(11-13)10-12-4-2-3-5-14(12)18/h2-5,13H,6-11H2,1H3,(H,19,23)
• InChIKey: JAGZMUVDOSCXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[(2-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• IUPAC传统名: methyl 3-({1-[(2-fluorophenyl)methyl]-6-oxopiperidin-3-yl}formamido)propanoate
• 别名: methyl N-{[1-(2-fluorobenzyl)-6-oxo-3-piperidinyl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 14.817593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6120859
• LogD (pH = 7.4): 0.612086
• Log P: 0.612086
• 摩尔折射率: 84.9425 cm^3
• 极化性: 32.79767 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: 1.22
• LOG S: -2.65
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6