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

• ChemBase ID: 686644
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@@H]([C@@H](CC1)N)OC
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H20N4O2/c1-22-15-10-20(9-7-13(15)17)16(21)12-4-2-11(3-5-12)14-6-8-18-19-14/h2-6,8,13,15H,7,9-10,17H2,1H3,(H,18,19)/t13-,15+/m1/s1
• InChIKey: UXRLGSMVRIBVPM-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.26

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.759205
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.191767
• LogD (pH = 7.4): -1.0990359
• Log P: 0.77250755
• Molar Refractivity: 84.6115 cm^3
• Polarizability: 33.45355 Å^3
• Polar Surface Area: 84.24 Å^2