methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate

• ChemBase ID: 621943
• Molecular Formular: C21H29FN2O4
• Molecular Mass: 392.4643632
• Monoisotopic Mass: 392.21113564
• SMILES: N1(C(=O)CCCC(=O)OC)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)CCCC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O4/c1-28-21(27)4-2-3-20(26)24-13-11-16(12-14-24)7-10-19(25)23-15-17-5-8-18(22)9-6-17/h5-6,8-9,16H,2-4,7,10-15H2,1H3,(H,23,25)
• InChIKey: VUOBEXPHGHECSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• IUPAC Traditional name: methyl 5-[4-(2-{[(4-fluorophenyl)methyl]carbamoyl}ethyl)piperidin-1-yl]-5-oxopentanoate
• Synonyms: methyl 5-(4-{3-[(4-fluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)-5-oxopentanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9049635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8225783
• LogD (pH = 7.4): 1.8225785
• Log P: 1.8225785
• Molar Refractivity: 103.6286 cm^3
• Polarizability: 40.114777 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -4.63
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 9