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

• ChemBase ID: 696681
• Molecular Formular: C23H33FN2O3
• Molecular Mass: 404.5181232
• Monoisotopic Mass: 404.24752115
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCCOC)C1)CCc1cc(F)ccc1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H33FN2O3/c1-29-15-3-5-18-9-12-25(13-10-18)23(28)20-7-8-22(27)26(17-20)14-11-19-4-2-6-21(24)16-19/h2,4,6,16,18,20H,3,5,7-15,17H2,1H3
• InChIKey: GQKPYGVZDYWUSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4965029
• LogD (pH = 7.4): 2.4965036
• Log P: 2.4965036
• Molar Refractivity: 111.6136 cm^3
• Polarizability: 42.958897 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.44
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7