N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 723418
• Molecular Formular: C21H25FN2O2S
• Molecular Mass: 388.4988032
• Monoisotopic Mass: 388.16207727
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C21H25FN2O2S/c1-15-10-13-27-20(15)21(26)24-11-8-16(9-12-24)4-7-19(25)23-14-17-2-5-18(22)6-3-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14H2,1H3,(H,23,25)
• InChIKey: KPVZCYPGBDFKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.737947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6877303
• LogD (pH = 7.4): 3.6877303
• Log P: 3.6877303
• Molar Refractivity: 105.9668 cm^3
• Polarizability: 39.920803 Å^3
• Polar Surface Area: 49.41 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: 2.99
• LOG S: -5.75
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6