4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase ID: 599227
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)Nc1cc(SC)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)Nc1cccc(c1)SC)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c1-27-20-9-5-8-19(16-20)23-21(26)24-14-12-22(17-25,13-15-24)11-10-18-6-3-2-4-7-18/h2-9,16,25H,10-15,17H2,1H3,(H,23,26)
• InChIKey: ZWTMVFVGLKDJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]-4-(2-phenylethyl)piperidine-1-carboxamide
• Synonyms: 4-(hydroxymethyl)-N-[3-(methylthio)phenyl]-4-(2-phenylethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.192767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.132582
• LogD (pH = 7.4): 4.1325817
• Log P: 4.132582
• Molar Refractivity: 114.3874 cm^3
• Polarizability: 43.53145 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.41
• LOG S: -5.74
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5