N-[(2-fluorophenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 348426
• Molecular Formular: C20H25FN2OS
• Molecular Mass: 360.4887032
• Monoisotopic Mass: 360.16716265
• SMILES: N1(Cc2cscc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C20H25FN2OS/c21-19-6-2-1-5-18(19)12-22-20(24)8-7-16-4-3-10-23(13-16)14-17-9-11-25-15-17/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12-14H2,(H,22,24)
• InChIKey: VXVALZWFSCAXJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(3-thienylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.980273
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6801539
• LogD (pH = 7.4): 2.3578136
• Log P: 3.7632275
• Molar Refractivity: 100.7354 cm^3
• Polarizability: 38.642246 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.73
• LOG S: -4.23
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7