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

• ChemBase ID: 317474
• Molecular Formular: C24H29FN4O
• Molecular Mass: 408.5116632
• Monoisotopic Mass: 408.23253979
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCCN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)CCNCc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H29FN4O/c1-18-5-2-8-22(13-18)29-16-20(24(27-29)19-6-3-7-21(25)14-19)15-26-10-12-28-11-4-9-23(30)17-28/h2-3,5-8,13-14,16,23,26,30H,4,9-12,15,17H2,1H3
• InChIKey: KEVMWELNYRIVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.147563
• LogD (pH = 7.4): 2.2340398
• Log P: 4.100719
• Molar Refractivity: 119.2121 cm^3
• Polarizability: 47.470642 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.42
• LOG S: -4.29
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 7