N-[(3R,4R)-3-hydroxy-1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-4-carboxamide

• ChemBase ID: 827724
• Molecular Formular: C20H27N3O2S
• Molecular Mass: 373.51228
• Monoisotopic Mass: 373.18239812
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2sc(cc2)CC(C)C)CC1)O)c1ccncc1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(2)11-16-3-4-17(26-16)12-23-10-7-18(19(24)13-23)22-20(25)15-5-8-21-9-6-15/h3-6,8-9,14,18-19,24H,7,10-13H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: FTERGQGGRUGUFS-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9242
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.029861888
• LogD (pH = 7.4): 1.8061428
• Log P: 2.625773
• Molar Refractivity: 104.6568 cm^3
• Polarizability: 40.2641 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.44
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 6