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

• ChemBase ID: 553942
• Molecular Formular: C29H39FN4O2
• Molecular Mass: 494.6439632
• Monoisotopic Mass: 494.30570473
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2cc(c(cc2)O)OCC)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-5-36-29-17-23(8-11-28(29)35)18-34-14-12-24(13-15-34)27(16-22-6-9-26(30)10-7-22)32(3)19-25-20-33(4)31-21(25)2/h6-11,17,20,24,27,35H,5,12-16,18-19H2,1-4H3
• InChIKey: PTUZSRCXIOJMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.113923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4858214
• LogD (pH = 7.4): 1.46156
• Log P: 4.2926846
• Molar Refractivity: 155.4242 cm^3
• Polarizability: 55.11696 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.5
• LOG S: -4.55
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8