N-[(4-fluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase ID: 572204
• Molecular Formular: C22H30FN3O3
• Molecular Mass: 403.4903032
• Monoisotopic Mass: 403.22712006
• SMILES: N1(C(C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C22H30FN3O3/c1-16(26-12-2-3-21(26)28)22(29)25-13-10-17(11-14-25)6-9-20(27)24-15-18-4-7-19(23)8-5-18/h4-5,7-8,16-17H,2-3,6,9-15H2,1H3,(H,24,27)
• InChIKey: VQYMZOFFGIVBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl}propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[2-(2-oxo-1-pyrrolidinyl)propanoyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.321413
• LogD (pH = 7.4): 1.3214132
• Log P: 1.3214132
• Molar Refractivity: 108.4546 cm^3
• Polarizability: 41.658394 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.66
• LOG S: -3.64
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7