2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

• ChemBase ID: 405785
• Molecular Formular: C18H21Cl2N3O
• Molecular Mass: 366.28484
• Monoisotopic Mass: 365.10616767
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C18H21Cl2N3O/c1-13-3-2-6-21-16(13)12-23-9-7-22(8-10-23)11-14-15(19)4-5-17(24)18(14)20/h2-6,24H,7-12H2,1H3
• InChIKey: NSJAOXKDZGZTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol
• Synonyms: 2,4-dichloro-3-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.475275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.462995
• LogD (pH = 7.4): 3.3675642
• Log P: 3.414567
• Molar Refractivity: 99.216 cm^3
• Polarizability: 38.519833 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -0.86
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 4