N-[(2-fluorophenyl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide

• ChemBase ID: 651114
• Molecular Formular: C25H29FN2O3
• Molecular Mass: 424.5077632
• Monoisotopic Mass: 424.21622102
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C25H29FN2O3/c1-2-15-31-22-10-5-9-20(16-22)25(30)28-14-6-7-19(18-28)12-13-24(29)27-17-21-8-3-4-11-23(21)26/h2-5,8-11,16,19H,1,6-7,12-15,17-18H2,(H,27,29)
• InChIKey: DMSXTXUQBNIMKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-{1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[3-(allyloxy)benzoyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.710238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9129596
• LogD (pH = 7.4): 3.9129598
• Log P: 3.9129598
• Molar Refractivity: 119.5846 cm^3
• Polarizability: 45.421215 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.71
• LOG S: -5.95
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9