(3S,4S)-4-(4-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 556823
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H18FN5O2/c20-15-5-1-13(2-6-15)17-9-10-24(11-18(17)26)19(27)14-3-7-16(8-4-14)25-12-21-22-23-25/h1-8,12,17-18,26H,9-11H2/t17-,18+/m0/s1
• InChIKey: PEVDRCVYTQPBOF-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(4-fluorophenyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(4-fluorophenyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(4-fluorophenyl)-1-[4-(1H-tetrazol-1-yl)benzoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.472371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7256036
• LogD (pH = 7.4): 1.7256038
• Log P: 1.7256038
• Molar Refractivity: 100.1512 cm^3
• Polarizability: 36.880745 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.76
• LOG S: -3.38
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3