N-[2-(4-methoxyphenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide

• ChemBase ID: 857392
• Molecular Formular: C24H30N2O2S
• Molecular Mass: 410.5722
• Monoisotopic Mass: 410.20279921
• SMILES: C(=O)(C1CN(C2CCSCC2)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C24H30N2O2S/c1-28-21-10-8-18(9-11-21)22-6-2-3-7-23(22)25-24(27)19-5-4-14-26(17-19)20-12-15-29-16-13-20/h2-3,6-11,19-20H,4-5,12-17H2,1H3,(H,25,27)
• InChIKey: YAZZNXHJFRHJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-(thian-4-yl)piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338402
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7330944
• LogD (pH = 7.4): 1.6187394
• Log P: 4.195704
• Molar Refractivity: 122.5458 cm^3
• Polarizability: 48.41698 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -5.03
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4