(3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol

• ChemBase ID: 835135
• Molecular Formular: C20H30N2O3
• Molecular Mass: 346.4638
• Monoisotopic Mass: 346.22564283
• SMILES: N1(C(=O)C2(Nc3cc(c(cc3)C)C)CCCCC2)C[C@@H]([C@H](CC1)O)O
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)C(=O)C1(CCCCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H30N2O3/c1-14-6-7-16(12-15(14)2)21-20(9-4-3-5-10-20)19(25)22-11-8-17(23)18(24)13-22/h6-7,12,17-18,21,23-24H,3-5,8-11,13H2,1-2H3/t17-,18-/m0/s1
• InChIKey: BQNSNVLSMIHAFL-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-1-{1-[(3,4-dimethylphenyl)amino]cyclohexanecarbonyl}piperidine-3,4-diol
• Synonyms: (3S*,4S*)-1-({1-[(3,4-dimethylphenyl)amino]cyclohexyl}carbonyl)piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.646314
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2451973
• LogD (pH = 7.4): 2.246426
• Log P: 2.246442
• Molar Refractivity: 99.9098 cm^3
• Polarizability: 38.087944 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.23
• LOG S: -3.63
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 3