(3R,5S)-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 714855
• Molecular Formular: C14H23N7O3
• Molecular Mass: 337.37752
• Monoisotopic Mass: 337.18623763
• SMILES: n1c([nH]nc1CNC(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCOCC1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C14H23N7O3/c15-14-18-11(19-20-14)8-17-12(22)9-5-10(7-16-6-9)13(23)21-1-3-24-4-2-21/h9-10,16H,1-8H2,(H,17,22)(H3,15,18,19,20)/t9-,10+/m1/s1
• InChIKey: RBOZOAHYUFXSSB-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• Synonyms: (3R*,5S*)-N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.267958
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.132305
• LogD (pH = 7.4): -3.5981958
• Log P: -2.949195
• Molar Refractivity: 87.5747 cm^3
• Polarizability: 32.800636 Å^3
• Polar Surface Area: 138.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: -2.58
• LOG S: -0.77
• Polar Surface Area: 138.26 Å^2
• Rotatable Bonds: 4