N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylthiophene-3-carboxamide

• ChemBase ID: 701153
• Molecular Formular: C28H33FN2O3S
• Molecular Mass: 496.6366232
• Monoisotopic Mass: 496.21959215
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H33FN2O3S/c1-30(28(33)24-11-16-35-20-24)27(18-23-6-2-3-8-26(23)29)22-9-12-31(13-10-22)19-21-5-4-7-25(17-21)34-15-14-32/h2-8,11,16-17,20,22,27,32H,9-10,12-15,18-19H2,1H3
• InChIKey: GMUKFTJMNIHTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)ethyl]-N-methylthiophene-3-carboxamide
• Synonyms: N-(2-(2-fluorophenyl)-1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}ethyl)-N-methyl-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7671171
• LogD (pH = 7.4): 3.5206017
• Log P: 4.63139
• Molar Refractivity: 138.927 cm^3
• Polarizability: 53.01689 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.19
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 10