2-{[4-(1-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase ID: 859933
• Molecular Formular: C29H39FN4O2
• Molecular Mass: 494.6439632
• Monoisotopic Mass: 494.30570473
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2c(c(OCC)ccc2)O)CC1)Cc1ccc(F)cc1)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H39FN4O2/c1-5-36-28-8-6-7-24(29(28)35)20-34-15-13-23(14-16-34)27(17-22-9-11-26(30)12-10-22)32(3)18-25-19-33(4)31-21(25)2/h6-12,19,23,27,35H,5,13-18,20H2,1-4H3
• InChIKey: NAPJMWAVMWHYNU-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}-6-ethoxyphenol
• IUPAC Traditional name: 2-{[4-(1-{[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}-2-(4-fluorophenyl)ethyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• Synonyms: 2-({4-[1-[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-2-(4-fluorophenyl)ethyl]-1-piperidinyl}methyl)-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.38897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8909442
• LogD (pH = 7.4): 0.80439276
• Log P: 3.643095
• Molar Refractivity: 155.4242 cm^3
• Polarizability: 55.11719 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: 4.45
• LOG S: -4.45
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 8