(3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol

• ChemBase ID: 493575
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CCN(C[C@H]1O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H20FN3O/c20-14-7-5-13(6-8-14)15-9-10-23(11-18(15)24)12-19-21-16-3-1-2-4-17(16)22-19/h1-8,15,18,24H,9-12H2,(H,21,22)/t15-,18+/m0/s1
• InChIKey: ANQSITGCMVNEBT-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(1H-benzimidazol-2-ylmethyl)-4-(4-fluorophenyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479976
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0064765
• LogD (pH = 7.4): 2.483964
• Log P: 2.6910086
• Molar Refractivity: 91.1247 cm^3
• Polarizability: 36.274147 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -3.16
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3