4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol

• ChemBase ID: 841172
• Molecular Formular: C13H17ClN2O3
• Molecular Mass: 284.73868
• Monoisotopic Mass: 284.09277009
• SMILES: C(=O)(c1c(ccc(c1)Cl)O)N1CC(N(CC1)C)CO
• Canonical SMILES: OCC1CN(CCN1C)C(=O)c1cc(Cl)ccc1O
• InChI: InChI=1S/C13H17ClN2O3/c1-15-4-5-16(7-10(15)8-17)13(19)11-6-9(14)2-3-12(11)18/h2-3,6,10,17-18H,4-5,7-8H2,1H3
• InChIKey: HSHJDGPFPWFCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• IUPAC Traditional name: 4-chloro-2-[3-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenol
• Synonyms: 4-chloro-2-{[3-(hydroxymethyl)-4-methylpiperazin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.680907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3335698
• LogD (pH = 7.4): 1.1863525
• Log P: 1.2148939
• Molar Refractivity: 73.7281 cm^3
• Polarizability: 28.157099 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -1.96
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2