{[3-({1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 695688
• Molecular Formular: C31H31FN2O2S
• Molecular Mass: 514.6534432
• Monoisotopic Mass: 514.20902746
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C31H31FN2O2S/c1-33(21-24-14-17-37-22-24)20-23-4-2-7-30(18-23)36-29-12-15-34(16-13-29)31(35)27-6-3-5-26(19-27)25-8-10-28(32)11-9-25/h2-11,14,17-19,22,29H,12-13,15-16,20-21H2,1H3
• InChIKey: CDHPBIZNWMBFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-({1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[3-({1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• Synonyms: 1-[3-({1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.58429
• LogD (pH = 7.4): 5.3570538
• Log P: 6.1596885
• Molar Refractivity: 148.5277 cm^3
• Polarizability: 57.79868 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.44
• LOG S: -7.02
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8