{1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

• ChemBase ID: 665270
• Molecular Formular: C22H23FN4O2
• Molecular Mass: 394.4420232
• Monoisotopic Mass: 394.18050422
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2cc(c(cc2)C)F)CC1)C(c1ccccc1)O
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)n1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C22H23FN4O2/c1-15-7-8-17(13-19(15)23)22(29)26-11-9-18(10-12-26)27-14-20(24-25-27)21(28)16-5-3-2-4-6-16/h2-8,13-14,18,21,28H,9-12H2,1H3
• InChIKey: HMDGPVIXVSGWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol
• IUPAC Traditional name: {1-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}(phenyl)methanol
• Synonyms: {1-[1-(3-fluoro-4-methylbenzoyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}(phenyl)methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.91
• Polar Surface Area: 71.25 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.826899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0347788
• LogD (pH = 7.4): 3.034778
• Log P: 3.0347798
• Molar Refractivity: 119.6204 cm^3
• Polarizability: 40.655533 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4