N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 515589
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2sc(cc2)C)CC1)O)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c1-12-4-5-14(23-12)10-20-8-6-15(16(21)11-20)19-17(22)13-3-2-7-18-9-13/h2-5,7,9,15-16,21H,6,8,10-11H2,1H3,(H,19,22)/t15-,16-/m1/s1
• InChIKey: PINUDZXTDNEQHO-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-3-hydroxy-1-[(5-methyl-2-thienyl)methyl]piperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2209413
• LogD (pH = 7.4): 0.5573507
• Log P: 1.4496166
• Molar Refractivity: 90.9832 cm^3
• Polarizability: 34.751312 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -2.27
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4