(3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase ID: 434002
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1c(C)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C21H31N5O/c1-17-5-3-4-6-19(17)26-15-18(13-22-26)14-24-8-7-20(21(27)16-24)25-11-9-23(2)10-12-25/h3-6,13,15,20-21,27H,7-12,14,16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: UPJHIVOTRQAIEF-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4-methyl-1-piperazinyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223232
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.949297
• LogD (pH = 7.4): 0.29112738
• Log P: 1.6975135
• Molar Refractivity: 110.6019 cm^3
• Polarizability: 43.18382 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -1.36
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 4