(2S)-1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methyl-2-phenylpiperazine

• ChemBase ID: 360436
• Molecular Formular: C21H21ClFN5O
• Molecular Mass: 413.8757432
• Monoisotopic Mass: 413.14186622
• SMILES: c1(C(=O)N2[C@H](CN(CC2)C)c2ccccc2)nnn(c1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)C(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H21ClFN5O/c1-26-9-10-28(20(14-26)15-5-3-2-4-6-15)21(29)19-13-27(25-24-19)12-16-7-8-17(23)11-18(16)22/h2-8,11,13,20H,9-10,12,14H2,1H3/t20-/m1/s1
• InChIKey: PYZOMTILICDOCY-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-methyl-2-phenylpiperazine
• IUPAC Traditional name: (2S)-1-{1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-methyl-2-phenylpiperazine
• Synonyms: (2S)-1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-methyl-2-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.604853
• LogD (pH = 7.4): 3.7316015
• Log P: 3.8066523
• Molar Refractivity: 121.7849 cm^3
• Polarizability: 41.62481 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.73
• LOG S: -3.82
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4