2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-4-methoxyphenol

• ChemBase ID: 623981
• Molecular Formular: C28H37FN4O2
• Molecular Mass: 480.6173832
• Monoisotopic Mass: 480.29005466
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c(ccc(c2)OC)O)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C28H37FN4O2/c1-20-24(18-32(3)30-20)17-31(2)27(15-21-5-7-25(29)8-6-21)22-11-13-33(14-12-22)19-23-16-26(35-4)9-10-28(23)34/h5-10,16,18,22,27,34H,11-15,17,19H2,1-4H3
• InChIKey: HAWWMSFRGKBLIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-4-methoxyphenol
• IUPAC Traditional name: 2-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-4-methoxyphenol
• Synonyms: 2-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.582105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.257655
• LogD (pH = 7.4): 0.43710306
• Log P: 3.31531
• Molar Refractivity: 150.6756 cm^3
• Polarizability: 53.273155 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.17
• LOG S: -3.81
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8