(3S,4R)-1-(5-methylpyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 563828
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: N1(C(=O)c2cc(cnc2)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C17H20N2O2S/c1-11-7-13(9-18-8-11)17(21)19-5-3-14(15(20)10-19)16-12(2)4-6-22-16/h4,6-9,14-15,20H,3,5,10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: MNAFDLOEWJSEAU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(5-methylpyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(5-methylpyridine-3-carbonyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(5-methylpyridin-3-yl)carbonyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2526689
• LogD (pH = 7.4): 2.2673383
• Log P: 2.2675292
• Molar Refractivity: 87.8705 cm^3
• Polarizability: 33.14396 Å^3
• Polar Surface Area: 53.43 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: 1.79
• LOG S: -3.04
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2