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

• ChemBase ID: 627977
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H26FN3O2/c23-20-8-2-1-7-19(20)15-25-21(27)10-9-17-6-4-12-26(16-17)22(28)13-18-5-3-11-24-14-18/h1-3,5,7-8,11,14,17H,4,6,9-10,12-13,15-16H2,(H,25,27)
• InChIKey: DDMMNFNRWTZFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.796335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0208402
• LogD (pH = 7.4): 2.1007273
• Log P: 2.101874
• Molar Refractivity: 105.8532 cm^3
• Polarizability: 40.626114 Å^3
• Polar Surface Area: 62.3 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: 3.14
• LOG S: -4.4
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 7