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

• ChemBase ID: 756902
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C20H23FN2O2S/c21-18-4-1-16(2-5-18)13-22-19(24)6-3-15-7-10-23(11-8-15)20(25)17-9-12-26-14-17/h1-2,4-5,9,12,14-15H,3,6-8,10-11,13H2,(H,22,24)
• InChIKey: CEHBXUPMZKIBSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(3-thienylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0418694
• LogD (pH = 7.4): 3.0418694
• Log P: 3.0418694
• Molar Refractivity: 101.1415 cm^3
• Polarizability: 38.163143 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: 2.49
• LOG S: -5.24
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6