(3S,4S)-1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 462357
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-15(20)7-8-17(10-13(15)18)14(19)11-5-4-6-12(9-11)16(2)3/h4-6,9,13,18,20H,7-8,10H2,1-3H3/t13-,15-/m0/s1
• InChIKey: HLVJKYWMGFPACJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-[3-(dimethylamino)benzoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28033814
• LogD (pH = 7.4): 0.2875308
• Log P: 0.28762367
• Molar Refractivity: 78.818 cm^3
• Polarizability: 29.556795 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.03
• LOG S: -2.57
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2