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

• ChemBase ID: 794513
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N[C@H]1[C@@H](CN(CC(=O)NCCc2ccccc2)CC1)O)c1ncccc1
• Canonical SMILES: O=C(CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)NCCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c26-19-14-25(15-20(27)23-12-9-16-6-2-1-3-7-16)13-10-17(19)24-21(28)18-8-4-5-11-22-18/h1-8,11,17,19,26H,9-10,12-15H2,(H,23,27)(H,24,28)/t17-,19-/m1/s1
• InChIKey: NSYTUGPVNDRAFB-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxy-1-{[(2-phenylethyl)carbamoyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxy-1-{[(2-phenylethyl)carbamoyl]methyl}piperidin-4-yl]pyridine-2-carboxamide
• Synonyms: N-((3R*,4R*)-3-hydroxy-1-{2-oxo-2-[(2-phenylethyl)amino]ethyl}piperidin-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.047973
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7138643
• LogD (pH = 7.4): 0.38966295
• Log P: 0.46010262
• Molar Refractivity: 106.2235 cm^3
• Polarizability: 41.068672 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.65
• LOG S: -2.54
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 7