{1-[3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)propyl]piperidin-2-yl}methanol

• ChemBase ID: 654496
• Molecular Formular: C19H27FN4O
• Molecular Mass: 346.4422832
• Monoisotopic Mass: 346.21688972
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN4O/c20-17-7-5-15(6-8-17)19-16(13-22-23-19)12-21-9-3-11-24-10-2-1-4-18(24)14-25/h5-8,13,18,21,25H,1-4,9-12,14H2,(H,22,23)
• InChIKey: KARZKHGEZFXXTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.408117
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2813098
• LogD (pH = 7.4): -0.76395714
• Log P: 2.3101916
• Molar Refractivity: 98.963 cm^3
• Polarizability: 39.088375 Å^3
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -3.03
• Polar Surface Area: 64.18 Å^2
• Rotatable Bonds: 8