(3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 590276
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(nccc3)N)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1cccnc1N
• InChI: InChI=1S/C16H21N3OS/c1-11-5-8-21-15(11)13-4-7-19(10-14(13)20)9-12-3-2-6-18-16(12)17/h2-3,5-6,8,13-14,20H,4,7,9-10H2,1H3,(H2,17,18)/t13-,14-/m1/s1
• InChIKey: CWLPAFWEDLUNKY-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(2-aminopyridin-3-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.24607356
• LogD (pH = 7.4): 1.5483887
• Log P: 2.1630437
• Molar Refractivity: 87.5141 cm^3
• Polarizability: 32.954594 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -1.85
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 3