[(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol

• ChemBase ID: 534224
• Molecular Formular: C14H24N4O2
• Molecular Mass: 280.36596
• Monoisotopic Mass: 280.18992603
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H](C[C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN(C)C)CN(C1)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C14H24N4O2/c1-10-5-15-13(16-10)14(20)18-7-11(6-17(2)3)4-12(8-18)9-19/h5,11-12,19H,4,6-9H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: WMJJKYKTLSLPKX-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [(3R,5R)-5-[(dimethylamino)methyl]-1-(4-methyl-1H-imidazole-2-carbonyl)piperidin-3-yl]methanol
• Synonyms: {(3R*,5R*)-5-[(dimethylamino)methyl]-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.250316
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.225419
• LogD (pH = 7.4): -2.935469
• Log P: -0.9844117
• Molar Refractivity: 78.4251 cm^3
• Polarizability: 29.76369 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.1
• LOG S: -2.49
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4