(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol

• ChemBase ID: 539384
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CC3OCCCC3)(CC2)CO)cc1)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(cc1C)n1cccn1)CC1CCCCO1
• InChI: InChI=1S/C23H33N3O2/c1-19-15-21(26-11-4-10-24-26)7-6-20(19)17-25-12-8-23(18-27,9-13-25)16-22-5-2-3-14-28-22/h4,6-7,10-11,15,22,27H,2-3,5,8-9,12-14,16-18H2,1H3
• InChIKey: VXXJRWKNJXEQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• IUPAC Traditional name: (1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-(oxan-2-ylmethyl)piperidin-4-yl)methanol
• Synonyms: [1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.101298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.01843867
• LogD (pH = 7.4): 1.5231389
• Log P: 3.2316935
• Molar Refractivity: 114.0371 cm^3
• Polarizability: 44.49815 Å^3
• Polar Surface Area: 50.52 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: 2.97
• LOG S: -4.76
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6