N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 729876
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](CNC(=O)c2c3c(ccc2)cccc3)CC1)O
• Canonical SMILES: CSCC(=O)N1CC[C@H]([C@@H](C1)O)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C20H24N2O3S/c1-26-13-19(24)22-10-9-15(18(23)12-22)11-21-20(25)17-8-4-6-14-5-2-3-7-16(14)17/h2-8,15,18,23H,9-13H2,1H3,(H,21,25)/t15-,18+/m0/s1
• InChIKey: BMYKJNMCOPUIIJ-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[2-(methylsulfanyl)acetyl]piperidin-4-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-({(3S*,4S*)-3-hydroxy-1-[(methylthio)acetyl]piperidin-4-yl}methyl)-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3315676
• LogD (pH = 7.4): 1.3315679
• Log P: 1.3315679
• Molar Refractivity: 104.7665 cm^3
• Polarizability: 41.400978 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -3.4
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5