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

• ChemBase ID: 584141
• Molecular Formular: C29H39FN4O2
• Molecular Mass: 494.6439632
• Monoisotopic Mass: 494.30570473
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2ccc(cc2)OCCO)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-22-26(21-33(3)31-22)20-32(2)29(18-23-4-8-27(30)9-5-23)25-12-14-34(15-13-25)19-24-6-10-28(11-7-24)36-17-16-35/h4-11,21,25,29,35H,12-20H2,1-3H3
• InChIKey: OLMYRPCPHVRBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4461095
• LogD (pH = 7.4): 0.41736722
• Log P: 4.0535827
• Molar Refractivity: 154.987 cm^3
• Polarizability: 55.131073 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -3.89
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 11