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

• ChemBase ID: 476604
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(occ1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccoc1C
• InChI: InChI=1S/C21H21NO3/c1-14-18(9-11-25-14)21(24)22-10-8-19(20(23)13-22)17-7-6-15-4-2-3-5-16(15)12-17/h2-7,9,11-12,19-20,23H,8,10,13H2,1H3/t19-,20+/m0/s1
• InChIKey: LTXXWKDELKBYIZ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.461482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.874761
• LogD (pH = 7.4): 2.874761
• Log P: 2.874761
• Molar Refractivity: 97.1132 cm^3
• Polarizability: 37.99221 Å^3
• Polar Surface Area: 53.68 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.29
• Polar Surface Area: 53.68 Å^2