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

• ChemBase ID: 522605
• Molecular Formular: C23H28FN3O2
• Molecular Mass: 397.4857232
• Monoisotopic Mass: 397.21655537
• SMILES: N1(C(=O)CCc2cnccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C23H28FN3O2/c24-21-8-2-1-7-20(21)16-26-22(28)11-9-19-6-4-14-27(17-19)23(29)12-10-18-5-3-13-25-15-18/h1-3,5,7-8,13,15,19H,4,6,9-12,14,16-17H2,(H,26,28)
• InChIKey: RHGXJLKQACBBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952514
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.454531
• LogD (pH = 7.4): 2.5451207
• Log P: 2.546443
• Molar Refractivity: 110.4542 cm^3
• Polarizability: 42.465244 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -4.74
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8