(2S)-4-methyl-2-phenyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazine

• ChemBase ID: 340501
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: N1([C@H](CN(CC1)C)c1ccccc1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C22H26N4/c1-24-14-15-25(22(18-24)21-6-3-2-4-7-21)16-19-8-10-20(11-9-19)17-26-13-5-12-23-26/h2-13,22H,14-18H2,1H3/t22-/m1/s1
• InChIKey: HRBYVNMDLYDLJL-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8397072
• LogD (pH = 7.4): 2.595371
• Log P: 3.6983354
• Molar Refractivity: 118.4496 cm^3
• Polarizability: 41.508846 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -2.46
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 5