(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methoxy-3-methylbenzoyl)piperidin-3-ol

• ChemBase ID: 498619
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N2O4/c1-13-11-14(3-4-18(13)25-2)19(24)21-10-7-16(17(23)12-21)20-8-5-15(22)6-9-20/h3-4,11,15-17,22-23H,5-10,12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ROMCZHGAAOPKTH-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methoxy-3-methylbenzoyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-(4-methoxy-3-methylbenzoyl)piperidin-3-ol
• Synonyms: (3'R*,4'R*)-1'-(4-methoxy-3-methylbenzoyl)-1,4'-bipiperidine-3',4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160675
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7036643
• LogD (pH = 7.4): -0.9827969
• Log P: 0.2815594
• Molar Refractivity: 96.7067 cm^3
• Polarizability: 37.182873 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -2.57
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 2