(3S,4R)-3-methoxy-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-4-amine

• ChemBase ID: 618895
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C15H19N5O2/c1-22-14-8-19(7-6-12(14)16)15(21)11-4-2-3-5-13(11)20-10-17-9-18-20/h2-5,9-10,12,14H,6-8,16H2,1H3/t12-,14+/m1/s1
• InChIKey: QUJSKEDAAPYQPC-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1296756
• LogD (pH = 7.4): -2.036996
• Log P: -0.16545327
• Molar Refractivity: 83.6957 cm^3
• Polarizability: 31.906996 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: -1.31
• LOG S: -1.59
• Polar Surface Area: 86.27 Å^2
• Rotatable Bonds: 3