(3S,4S)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 622796
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(nc[nH]1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C20H21N3O2/c1-13-19(22-12-21-13)20(25)23-9-8-17(18(24)11-23)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10,12,17-18,24H,8-9,11H2,1H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: GEABOUAOXDUOIY-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-methyl-1H-imidazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(5-methyl-3H-imidazole-4-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.920164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3368523
• LogD (pH = 7.4): 1.4657507
• Log P: 1.4678556
• Molar Refractivity: 96.8739 cm^3
• Polarizability: 37.944798 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.23
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2