1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 334186
• Molecular Formular: C19H20FN5O2
• Molecular Mass: 369.3928032
• Monoisotopic Mass: 369.16010313
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H20FN5O2/c20-15-3-1-2-14(10-15)17-16(11-22-23-17)18(26)25-7-4-19(27,5-8-25)12-24-9-6-21-13-24/h1-3,6,9-11,13,27H,4-5,7-8,12H2,(H,22,23)
• InChIKey: FPINFNXMJYDKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• Synonyms: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36966023
• LogD (pH = 7.4): 0.8338764
• Log P: 0.8999551
• Molar Refractivity: 99.1522 cm^3
• Polarizability: 37.87339 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -3.2
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4