2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol

• ChemBase ID: 580293
• Molecular Formular: C23H33N3O
• Molecular Mass: 367.52762
• Monoisotopic Mass: 367.26236269
• SMILES: N1(Cc2ncccc2C)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H33N3O/c1-19-5-4-12-24-22(19)18-26-15-13-25(14-16-26)17-21-8-6-20(7-9-21)10-11-23(2,3)27/h4-9,12,27H,10-11,13-18H2,1-3H3
• InChIKey: VGAQLQYIKVAWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC Traditional name: 2-methyl-4-[4-({4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}methyl)phenyl]butan-2-ol
• Synonyms: 2-methyl-4-[4-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0831277
• LogD (pH = 7.4): 2.869866
• Log P: 3.5264878
• Molar Refractivity: 112.8544 cm^3
• Polarizability: 43.945427 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.09
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7