N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase ID: 323825
• Molecular Formular: C18H20F2N2OS
• Molecular Mass: 350.4260064
• Monoisotopic Mass: 350.12644071
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H20F2N2OS/c19-15-6-1-5-14(17(15)20)12-22-8-2-4-13(11-22)10-21-18(23)16-7-3-9-24-16/h1,3,5-7,9,13H,2,4,8,10-12H2,(H,21,23)
• InChIKey: KXIBSGDSQANTMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC Traditional name: N-({1-[(2,3-difluorophenyl)methyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• Synonyms: N-{[1-(2,3-difluorobenzyl)-3-piperidinyl]methyl}-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6711994
• LogD (pH = 7.4): 3.231549
• Log P: 3.499284
• Molar Refractivity: 92.1387 cm^3
• Polarizability: 34.488148 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.38
• LOG S: -4.49
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5