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

• ChemBase ID: 717428
• Molecular Formular: C18H18FN3OS
• Molecular Mass: 343.4184232
• Monoisotopic Mass: 343.11546143
• SMILES: c12c(CN3C[C@H]([C@@H](CC3)c3ccc(cc3)F)O)cccc2nsn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cccc2c1nsn2
• InChI: InChI=1S/C18H18FN3OS/c19-14-6-4-12(5-7-14)15-8-9-22(11-17(15)23)10-13-2-1-3-16-18(13)21-24-20-16/h1-7,15,17,23H,8-11H2/t15-,17+/m0/s1
• InChIKey: GTPRJYXISMYLEH-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.476248
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0354517
• LogD (pH = 7.4): 2.7962158
• Log P: 3.4752128
• Molar Refractivity: 93.3696 cm^3
• Polarizability: 36.422314 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.64
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3