N-[(3R,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase ID: 637792
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H21N5O3S/c18-17-20-12(10-26-17)3-4-15(24)22-7-5-13(14(23)9-22)21-16(25)11-2-1-6-19-8-11/h1-2,6,8,10,13-14,23H,3-5,7,9H2,(H2,18,20)(H,21,25)/t13-,14-/m1/s1
• InChIKey: BQWHEKVUWSGJDL-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• Synonyms: N-{(3R*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3-hydroxypiperidin-4-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729206
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0059584
• LogD (pH = 7.4): -0.94065684
• Log P: -0.9397632
• Molar Refractivity: 96.9768 cm^3
• Polarizability: 36.706367 Å^3
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.71
• LOG S: -2.64
• Polar Surface Area: 121.44 Å^2
• Rotatable Bonds: 5