3-(6-methoxynaphthalene-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 678825
• Molecular Formular: C25H26N2O3S
• Molecular Mass: 434.55054
• Monoisotopic Mass: 434.1664137
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)Nc1ccc(SC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C25H26N2O3S/c1-30-22-10-7-17-14-19(6-5-18(17)15-22)24(28)20-4-3-13-27(16-20)25(29)26-21-8-11-23(31-2)12-9-21/h5-12,14-15,20H,3-4,13,16H2,1-2H3,(H,26,29)
• InChIKey: UALQBHCZMOSNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methoxynaphthalene-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(6-methoxynaphthalene-2-carbonyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-(6-methoxy-2-naphthoyl)-N-[4-(methylthio)phenyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.463932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7680426
• LogD (pH = 7.4): 4.768042
• Log P: 4.7680426
• Molar Refractivity: 127.1084 cm^3
• Polarizability: 49.38691 Å^3
• Polar Surface Area: 58.64 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: 4.87
• LOG S: -6.61
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3