N-[4-(methylsulfanyl)phenyl]-3-(naphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 471728
• Molecular Formular: C24H24N2O2S
• Molecular Mass: 404.52456
• Monoisotopic Mass: 404.15584902
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H24N2O2S/c1-29-22-12-10-21(11-13-22)25-24(28)26-14-4-7-20(16-26)23(27)19-9-8-17-5-2-3-6-18(17)15-19/h2-3,5-6,8-13,15,20H,4,7,14,16H2,1H3,(H,25,28)
• InChIKey: JFWNANIAOCANBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.925714
• LogD (pH = 7.4): 4.9257135
• Log P: 4.925714
• Molar Refractivity: 120.6452 cm^3
• Polarizability: 46.89123 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.73
• LOG S: -6.74
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3