N-(4-fluorophenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine

• ChemBase ID: 698272
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O2/c1-2-13-26-20-7-3-5-16(14-20)21(25)24-12-4-6-19(15-24)23-18-10-8-17(22)9-11-18/h2-3,5,7-11,14,19,23H,1,4,6,12-13,15H2
• InChIKey: GMJDMSYMEHZDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine
• Synonyms: 1-[3-(allyloxy)benzoyl]-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6687567
• LogD (pH = 7.4): 3.7267897
• Log P: 3.7275822
• Molar Refractivity: 102.2661 cm^3
• Polarizability: 37.98606 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -4.86
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6