4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 710711
• Molecular Formular: C23H26FN3O2
• Molecular Mass: 395.4698432
• Monoisotopic Mass: 395.20090531
• SMILES: C1(C(=O)N2CCC(Cc3c(F)cccc3)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H26FN3O2/c24-21-6-2-1-5-19(21)12-17-7-10-26(11-8-17)23(29)20-13-22(28)27(16-20)15-18-4-3-9-25-14-18/h1-6,9,14,17,20H,7-8,10-13,15-16H2
• InChIKey: UWSFIXIZGGCOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-{[4-(2-fluorobenzyl)piperidin-1-yl]carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9561142
• LogD (pH = 7.4): 2.027379
• Log P: 2.0283887
• Molar Refractivity: 108.9148 cm^3
• Polarizability: 41.669804 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.21
• LOG S: -2.67
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 5