1-{4-[3-({[(4-phenylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 746920
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2ccc(c3ccccc3)cc2)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-20(30)28-14-16-29(17-15-28)25-24(8-5-13-27-25)19-26-18-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-13,26H,14-19H2,1H3
• InChIKey: WOVDJJPYKXVHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(4-phenylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(4-phenylphenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(4-biphenylylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7004361
• LogD (pH = 7.4): 2.441946
• Log P: 3.462136
• Molar Refractivity: 121.9613 cm^3
• Polarizability: 47.908585 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -4.12
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6