(2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

• ChemBase ID: 418938
• Molecular Formular: C24H30N4O3
• Molecular Mass: 422.52
• Monoisotopic Mass: 422.23179084
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C24H30N4O3/c1-27-10-11-28(20(16-27)17-8-6-5-7-9-17)15-19-14-25-26-23(19)18-12-21(29-2)24(31-4)22(13-18)30-3/h5-9,12-14,20H,10-11,15-16H2,1-4H3,(H,25,26)/t20-/m1/s1
• InChIKey: SDXNCQDFXXVQOQ-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• IUPAC Traditional name: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
• Synonyms: (2S)-4-methyl-2-phenyl-1-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.443575
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6930678
• LogD (pH = 7.4): 2.4654977
• Log P: 3.4102483
• Molar Refractivity: 122.7748 cm^3
• Polarizability: 48.618862 Å^3
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -2.06
• Polar Surface Area: 62.85 Å^2
• Rotatable Bonds: 4