{4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-yl}methanol

• ChemBase ID: 728652
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-16(2)13-6-4-5-12(9-13)15(20)18-8-7-17(3)14(10-18)11-19/h4-6,9,14,19H,7-8,10-11H2,1-3H3
• InChIKey: JQVMIQKJGUFVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-yl}methanol
• Synonyms: {4-[3-(dimethylamino)benzoyl]-1-methylpiperazin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6964855
• LogD (pH = 7.4): 0.5051411
• Log P: 0.5960667
• Molar Refractivity: 81.371 cm^3
• Polarizability: 30.449453 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.68
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3