(2S)-4-methyl-2-phenyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperazine

• ChemBase ID: 404974
• Molecular Formular: C24H27N3O
• Molecular Mass: 373.49068
• Monoisotopic Mass: 373.2154125
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C24H27N3O/c1-26-15-16-27(24(18-26)21-7-3-2-4-8-21)17-20-10-12-23(13-11-20)28-19-22-9-5-6-14-25-22/h2-14,24H,15-19H2,1H3/t24-/m1/s1
• InChIKey: DVZASUXPVPNADR-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2435108
• LogD (pH = 7.4): 3.023135
• Log P: 3.9766037
• Molar Refractivity: 113.3303 cm^3
• Polarizability: 44.55847 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -1.8
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 6