1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase ID: 829480
• Molecular Formular: C19H22FN5O
• Molecular Mass: 355.4092832
• Monoisotopic Mass: 355.18083857
• SMILES: n1(ncc(c1)CN1CCC(Cn2cncc2)(CC1)O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H22FN5O/c20-17-2-1-3-18(10-17)25-13-16(11-22-25)12-23-7-4-19(26,5-8-23)14-24-9-6-21-15-24/h1-3,6,9-11,13,15,26H,4-5,7-8,12,14H2
• InChIKey: QDNSUFYTGAKGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4155123
• LogD (pH = 7.4): 0.64530617
• Log P: 1.2919183
• Molar Refractivity: 98.7332 cm^3
• Polarizability: 37.69652 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -1.4
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 5