2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol

• ChemBase ID: 518216
• Molecular Formular: C19H29Cl2N3O
• Molecular Mass: 386.35906
• Monoisotopic Mass: 385.16876792
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O)C
• InChI: InChI=1S/C19H29Cl2N3O/c1-14(24-11-9-22(2)10-12-24)15-5-7-23(8-6-15)13-16-17(20)3-4-18(25)19(16)21/h3-4,14-15,25H,5-13H2,1-2H3
• InChIKey: DISOOEIKLCEZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• IUPAC Traditional name: 2,4-dichloro-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)phenol
• Synonyms: 2,4-dichloro-3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4669013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.64250684
• LogD (pH = 7.4): 1.9097539
• Log P: 2.183625
• Molar Refractivity: 106.9292 cm^3
• Polarizability: 41.7464 Å^3
• Polar Surface Area: 29.95 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: 2.81
• LOG S: -2.83
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4