(2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine

• ChemBase ID: 323899
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2c(OC)cccc2)[C@H](CN(CC1)C)c1ccccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CCN(C[C@@H]1c1ccccc1)C
• InChI: InChI=1S/C23H26N4O3/c1-26-12-13-27(20(15-26)17-8-4-3-5-9-17)23(28)19-14-18(24-25-19)16-30-22-11-7-6-10-21(22)29-2/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,24,25)/t20-/m1/s1
• InChIKey: PKRCOQYBAOGQHI-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine
• IUPAC Traditional name: (2S)-1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-4-methyl-2-phenylpiperazine
• Synonyms: (2S)-1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-4-methyl-2-phenylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.071369
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6956382
• LogD (pH = 7.4): 2.841577
• Log P: 2.9217641
• Molar Refractivity: 115.9946 cm^3
• Polarizability: 44.2036 Å^3
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.17
• Polar Surface Area: 70.69 Å^2
• Rotatable Bonds: 5