(3S,4S)-1-(4-chloro-2-methoxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 713072
• Molecular Formular: C14H18ClNO4
• Molecular Mass: 299.75002
• Monoisotopic Mass: 299.09243574
• SMILES: C(=O)(c1c(cc(cc1)Cl)OC)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(Cl)ccc1C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H18ClNO4/c1-14(19)5-6-16(8-12(14)17)13(18)10-4-3-9(15)7-11(10)20-2/h3-4,7,12,17,19H,5-6,8H2,1-2H3/t12-,14-/m0/s1
• InChIKey: IKMUHJJFECURAP-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(4-chloro-2-methoxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-(4-chloro-2-methoxybenzoyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(4-chloro-2-methoxybenzoyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62595314
• LogD (pH = 7.4): 0.62595284
• Log P: 0.62595326
• Molar Refractivity: 75.6574 cm^3
• Polarizability: 29.202824 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.32
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2