(3S,4S)-1-(6-aminopyridine-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 555800
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C21H21N3O2/c22-20-8-7-17(12-23-20)21(26)24-10-9-18(19(25)13-24)16-6-5-14-3-1-2-4-15(14)11-16/h1-8,11-12,18-19,25H,9-10,13H2,(H2,22,23)/t18-,19+/m0/s1
• InChIKey: CAIOXGCHDIOQRH-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(6-aminopyridine-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(6-aminopyridine-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(6-aminopyridin-3-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.898188
• LogD (pH = 7.4): 2.0798755
• Log P: 2.0828135
• Molar Refractivity: 102.3071 cm^3
• Polarizability: 39.607258 Å^3
• Polar Surface Area: 79.45 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: 2.11
• LOG S: -3.54
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 2