(3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase ID: 650284
• Molecular Formular: C26H34N6O
• Molecular Mass: 446.58776
• Monoisotopic Mass: 446.27940974
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C26H34N6O/c1-20-16-21(2)22(24(17-20)32-10-5-9-28-32)18-29-11-7-23(25(33)19-29)30-12-14-31(15-13-30)26-6-3-4-8-27-26/h3-6,8-10,16-17,23,25,33H,7,11-15,18-19H2,1-2H3/t23-,25-/m1/s1
• InChIKey: FGPOOCHFIBHIBM-ILBGXUMGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223284
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.78789645
• LogD (pH = 7.4): 1.7667712
• Log P: 3.47884
• Molar Refractivity: 134.2982 cm^3
• Polarizability: 51.41319 Å^3
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -4.08
• Polar Surface Area: 60.66 Å^2
• Rotatable Bonds: 5