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

• ChemBase ID: 488131
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c12c(CN3C[C@H]([C@H](c4cc(OC)ccc4)CC3)O)cccc2nsn1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1cccc2c1nsn2
• InChI: InChI=1S/C19H21N3O2S/c1-24-15-6-2-4-13(10-15)16-8-9-22(12-18(16)23)11-14-5-3-7-17-19(14)21-25-20-17/h2-7,10,16,18,23H,8-9,11-12H2,1H3/t16-,18+/m0/s1
• InChIKey: PRDZHTVNPPISJA-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7069496
• LogD (pH = 7.4): 2.471186
• Log P: 3.1748397
• Molar Refractivity: 99.6164 cm^3
• Polarizability: 39.28784 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.23
• LOG S: -3.54
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4