1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 664141
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CSCCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H23NO2S/c1-23-11-9-19(22)20-10-8-17(18(21)13-20)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,21H,8-11,13H2,1H3/t17-,18+/m0/s1
• InChIKey: NOHFAQCEUTVJQH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: (3S*,4S*)-1-[3-(methylthio)propanoyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.738923
• LogD (pH = 7.4): 2.738923
• Log P: 2.738923
• Molar Refractivity: 95.8608 cm^3
• Polarizability: 38.589672 Å^3
• Polar Surface Area: 40.54 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: 3.12
• LOG S: -4.27
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4