N-[(4-fluorophenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 667350
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26FN3O/c22-20-4-1-18(2-5-20)15-24-21(26)6-3-17-9-13-25(14-10-17)16-19-7-11-23-12-8-19/h1-2,4-5,7-8,11-12,17H,3,6,9-10,13-16H2,(H,24,26)
• InChIKey: KAHDQRHGILDCSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(4-pyridinylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.914444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42525318
• LogD (pH = 7.4): 1.2384509
• Log P: 2.6871595
• Molar Refractivity: 101.5497 cm^3
• Polarizability: 39.087543 Å^3
• Polar Surface Area: 45.23 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: 2.59
• LOG S: -3.72
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7