{4-[(2,3-dichlorophenyl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase ID: 751674
• Molecular Formular: C13H18Cl2N2O
• Molecular Mass: 289.20082
• Monoisotopic Mass: 288.07961857
• SMILES: N1(C(CN(Cc2c(c(Cl)ccc2)Cl)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1Cl)Cl
• InChI: InChI=1S/C13H18Cl2N2O/c1-16-5-6-17(8-11(16)9-18)7-10-3-2-4-12(14)13(10)15/h2-4,11,18H,5-9H2,1H3
• InChIKey: NDGXNFTWNMLPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2,3-dichlorophenyl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC Traditional name: {4-[(2,3-dichlorophenyl)methyl]-1-methylpiperazin-2-yl}methanol
• Synonyms: [4-(2,3-dichlorobenzyl)-1-methylpiperazin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.039299585
• LogD (pH = 7.4): 1.7754169
• Log P: 2.3395166
• Molar Refractivity: 76.2229 cm^3
• Polarizability: 29.93656 Å^3
• Polar Surface Area: 26.71 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: 1.97
• LOG S: -1.98
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3