(3S,4S)-1-(furan-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 671213
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: N1(C(=O)c2cocc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1cocc1
• InChI: InChI=1S/C20H19NO3/c22-19-12-21(20(23)17-8-10-24-13-17)9-7-18(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,8,10-11,13,18-19,22H,7,9,12H2/t18-,19+/m0/s1
• InChIKey: VOWILTMEJQOECV-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(furan-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(furan-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(3-furoyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6751997
• LogD (pH = 7.4): 2.6751997
• Log P: 2.6751997
• Molar Refractivity: 91.9635 cm^3
• Polarizability: 36.224483 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.65
• LOG S: -3.8
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 2