N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide

• ChemBase ID: 724371
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: N1(C(=O)Cc2cnccc2)C[C@H]([C@H](CNC(=O)N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCOCC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O4/c23-16-13-22(17(24)10-14-2-1-4-19-11-14)5-3-15(16)12-20-18(25)21-6-8-26-9-7-21/h1-2,4,11,15-16,23H,3,5-10,12-13H2,(H,20,25)/t15-,16+/m0/s1
• InChIKey: SCSGTIOIXDZDRQ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxy-1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl]methyl}morpholine-4-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxy-1-(pyridin-3-ylacetyl)piperidin-4-yl]methyl}morpholine-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -1.52
• LOG S: -0.55
• Polar Surface Area: 95.0 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.380552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6947186
• LogD (pH = 7.4): -1.6148313
• Log P: -1.6136844
• Molar Refractivity: 95.2752 cm^3
• Polarizability: 36.84219 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4