N-[2-(4-fluorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide

• ChemBase ID: 719039
• Molecular Formular: C19H27FN2O2
• Molecular Mass: 334.4282832
• Monoisotopic Mass: 334.20565633
• SMILES: N1(CC(CC=C)(CO)CCC1)CC(=O)NCCc1ccc(F)cc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O2/c1-2-9-19(15-23)10-3-12-22(14-19)13-18(24)21-11-8-16-4-6-17(20)7-5-16/h2,4-7,23H,1,3,8-15H2,(H,21,24)
• InChIKey: RKCRSDCFVVQGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]acetamide
• Synonyms: 2-[3-allyl-3-(hydroxymethyl)-1-piperidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769746
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10977709
• LogD (pH = 7.4): 1.613971
• Log P: 2.1384404
• Molar Refractivity: 94.4081 cm^3
• Polarizability: 36.305374 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.95
• LOG S: -4.16
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8