1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 455024
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: N1(C(=O)CCn2ncnc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)CCn1cncn1
• InChI: InChI=1S/C16H19FN4O2/c17-13-3-1-12(2-4-13)14-5-7-20(9-15(14)22)16(23)6-8-21-11-18-10-19-21/h1-4,10-11,14-15,22H,5-9H2/t14-,15+/m0/s1
• InChIKey: ZYWBEGJUIXRRPI-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48669004
• LogD (pH = 7.4): 0.48692995
• Log P: 0.48693305
• Molar Refractivity: 94.8216 cm^3
• Polarizability: 31.409021 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.43
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4