(3R,4R)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 820180
• Molecular Formular: C22H33N5O
• Molecular Mass: 383.53032
• Monoisotopic Mass: 383.2685107
• SMILES: c1([nH]nc(c1)C)CN1C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C22H33N5O/c1-18-15-20(24-23-18)16-26-10-8-21(22(28)17-26)27-13-11-25(12-14-27)9-7-19-5-3-2-4-6-19/h2-6,15,21-22,28H,7-14,16-17H2,1H3,(H,23,24)/t21-,22-/m1/s1
• InChIKey: ZPMPMLZZNOFDBL-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(5-methyl-2H-pyrazol-3-yl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073578
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1156232
• LogD (pH = 7.4): 0.06082881
• Log P: 1.4669632
• Molar Refractivity: 114.723 cm^3
• Polarizability: 44.262142 Å^3
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -1.73
• Polar Surface Area: 58.63 Å^2
• Rotatable Bonds: 6