methyl 4-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate

• ChemBase ID: 677476
• Molecular Formular: C19H25FN2O4
• Molecular Mass: 364.4112032
• Monoisotopic Mass: 364.17983551
• SMILES: N1(C(=O)CCC(C(=O)NCCCC(=O)OC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COC(=O)CCCNC(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25FN2O4/c1-26-18(24)6-3-10-21-19(25)15-7-8-17(23)22(13-15)11-9-14-4-2-5-16(20)12-14/h2,4-5,12,15H,3,6-11,13H2,1H3,(H,21,25)
• InChIKey: GSXVPRURIXPDAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate
• IUPAC Traditional name: methyl 4-({1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidin-3-yl}formamido)butanoate
• Synonyms: methyl 4-[({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)amino]butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.934031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1894083
• LogD (pH = 7.4): 1.1894084
• Log P: 1.1894084
• Molar Refractivity: 94.4525 cm^3
• Polarizability: 36.4553 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -3.69
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8