(3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 350669
• Molecular Formular: C15H21Cl2NO4
• Molecular Mass: 350.23754
• Monoisotopic Mass: 349.08476352
• SMILES: c1(c(c(c(cc1Cl)OC)OC)Cl)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: COc1cc(Cl)c(c(c1OC)Cl)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H21Cl2NO4/c1-15(20)4-5-18(8-12(15)19)7-9-10(16)6-11(21-2)14(22-3)13(9)17/h6,12,19-20H,4-5,7-8H2,1-3H3/t12-,15-/m0/s1
• InChIKey: KUUAPVLDTKPLCV-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-[(2,6-dichloro-3,4-dimethoxyphenyl)methyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-(2,6-dichloro-3,4-dimethoxybenzyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9355052
• LogD (pH = 7.4): 1.6890308
• Log P: 1.715731
• Molar Refractivity: 86.5963 cm^3
• Polarizability: 34.151253 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.36
• LOG S: -2.76
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 4