[3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol

• ChemBase ID: 694640
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F)CC1CC1
• InChI: InChI=1S/C20H24FN3O2/c21-16-4-1-3-15(9-16)18-17(11-22-23-18)19(26)24-8-2-7-20(12-24,13-25)10-14-5-6-14/h1,3-4,9,11,14,25H,2,5-8,10,12-13H2,(H,22,23)
• InChIKey: QHANUFQZOMLYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl]methanol
• Synonyms: (3-(cyclopropylmethyl)-1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.553462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7761724
• LogD (pH = 7.4): 2.775896
• Log P: 2.776199
• Molar Refractivity: 98.3326 cm^3
• Polarizability: 38.158817 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -3.35
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5