1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase ID: 822481
• Molecular Formular: C13H22N4O2
• Molecular Mass: 266.33938
• Monoisotopic Mass: 266.17427596
• SMILES: N1(C(=O)CCCc2c[nH]nc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H22N4O2/c1-19-12-9-17(6-5-11(12)14)13(18)4-2-3-10-7-15-16-8-10/h7-8,11-12H,2-6,9,14H2,1H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: MHUIBDFPGPBTPL-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: (3S*,4R*)-3-methoxy-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.355537
• LogD (pH = 7.4): -2.2628198
• Log P: -0.39126542
• Molar Refractivity: 73.1007 cm^3
• Polarizability: 28.266556 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.4
• LOG S: -2.11
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 5