1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase ID: 451821
• Molecular Formular: C22H31FN2O3
• Molecular Mass: 390.4915432
• Monoisotopic Mass: 390.23187108
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCCOC)C1)Cc1cc(F)ccc1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O3/c1-28-13-3-5-17-9-11-24(12-10-17)22(27)19-7-8-21(26)25(16-19)15-18-4-2-6-20(23)14-18/h2,4,6,14,17,19H,3,5,7-13,15-16H2,1H3
• InChIKey: WQQOLTVAVRBVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-5-[4-(3-methoxypropyl)piperidine-1-carbonyl]piperidin-2-one
• Synonyms: 1-(3-fluorobenzyl)-5-{[4-(3-methoxypropyl)-1-piperidinyl]carbonyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2078419
• LogD (pH = 7.4): 2.2078424
• Log P: 2.2078424
• Molar Refractivity: 106.8586 cm^3
• Polarizability: 41.120953 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -2.57
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6