3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 700082
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCO)NC(=O)c1cc(F)ccc1
• Canonical SMILES: OCCCN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c19-15-4-1-3-14(13-15)18(25)21-17-5-8-20-23(17)16-6-10-22(11-7-16)9-2-12-24/h1,3-5,8,13,16,24H,2,6-7,9-12H2,(H,21,25)
• InChIKey: OBRKIFDJYQIMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 3-fluoro-N-{2-[1-(3-hydroxypropyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 3-fluoro-N-{1-[1-(3-hydroxypropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0078032
• LogD (pH = 7.4): -0.35799122
• Log P: 1.1216475
• Molar Refractivity: 106.5734 cm^3
• Polarizability: 35.50683 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -2.77
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6