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

• ChemBase ID: 729692
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](CC2)N)OC)c(nc[nH]1)c1ccccc1
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-22-13-9-20(8-7-12(13)17)16(21)15-14(18-10-19-15)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9,17H2,1H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: VCBZIVTXCTXQDC-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.71744
• LogD (pH = 7.4): -1.6027132
• Log P: -0.017839637
• Molar Refractivity: 83.7564 cm^3
• Polarizability: 33.47284 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -1.85
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 3