1-(2-methoxybenzoyl)-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine

• ChemBase ID: 713704
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C24H25N3O2/c1-29-23-8-3-2-6-21(23)24(28)27-16-14-26(15-17-27)18-19-9-11-20(12-10-19)22-7-4-5-13-25-22/h2-13H,14-18H2,1H3
• InChIKey: NZKUXRGUFSUULV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• IUPAC Traditional name: 1-(2-methoxybenzoyl)-4-{[4-(pyridin-2-yl)phenyl]methyl}piperazine
• Synonyms: 1-(2-methoxybenzoyl)-4-[4-(2-pyridinyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1214948
• LogD (pH = 7.4): 3.3953013
• Log P: 3.500563
• Molar Refractivity: 114.663 cm^3
• Polarizability: 45.36661 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.23
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5