{3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol

• ChemBase ID: 594157
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: C1(CN(Cc2nc[nH]c2)CCC1)(CN(C)C)CO
• Canonical SMILES: OCC1(CCCN(C1)Cc1c[nH]cn1)CN(C)C
• InChI: InChI=1S/C13H24N4O/c1-16(2)8-13(10-18)4-3-5-17(9-13)7-12-6-14-11-15-12/h6,11,18H,3-5,7-10H2,1-2H3,(H,14,15)
• InChIKey: HBYMINALDZBZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl}methanol
• Synonyms: [3-[(dimethylamino)methyl]-1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90547
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.4555993
• LogD (pH = 7.4): -2.2119865
• Log P: -0.38181153
• Molar Refractivity: 73.3212 cm^3
• Polarizability: 28.497816 Å^3
• Polar Surface Area: 55.39 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: -0.93
• LOG S: 0.6
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5