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

• ChemBase ID: 662954
• Molecular Formular: C27H31FN2O3S
• Molecular Mass: 482.6100432
• Monoisotopic Mass: 482.20394208
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C27H31FN2O3S/c1-29(27(32)25-11-6-16-34-25)23(17-20-7-3-4-9-22(20)28)19-12-14-30(15-13-19)18-21-8-5-10-24(33-2)26(21)31/h3-11,16,19,23,31H,12-15,17-18H2,1-2H3
• InChIKey: QXCGNCXEEWRSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.589317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9727355
• LogD (pH = 7.4): 3.571539
• Log P: 4.5681963
• Molar Refractivity: 134.3997 cm^3
• Polarizability: 51.170483 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.68
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7