(3S,4R)-3-methoxy-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-amine

• ChemBase ID: 387964
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C15H19N5O2/c1-22-14-10-19(8-7-12(14)16)15(21)13-9-17-18-20(13)11-5-3-2-4-6-11/h2-6,9,12,14H,7-8,10,16H2,1H3/t12-,14+/m1/s1
• InChIKey: GXKZLKAVWGMEOE-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9039345
• LogD (pH = 7.4): -1.8113495
• Log P: 0.06019165
• Molar Refractivity: 82.7561 cm^3
• Polarizability: 31.915018 Å^3
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.83
• LOG S: -2.0
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3