(3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol

• ChemBase ID: 742241
• Molecular Formular: C19H27ClN2O3
• Molecular Mass: 366.88228
• Monoisotopic Mass: 366.17102041
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C19H27ClN2O3/c1-2-19(25)8-11-22(13-17(19)23)18(24)15-12-14(6-7-16(15)20)21-9-4-3-5-10-21/h6-7,12,17,23,25H,2-5,8-11,13H2,1H3/t17-,19-/m1/s1
• InChIKey: ZWUQTOITBXIWNZ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-[2-chloro-5-(piperidin-1-yl)benzoyl]-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-(2-chloro-5-piperidin-1-ylbenzoyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2555246
• LogD (pH = 7.4): 2.2644415
• Log P: 2.264557
• Molar Refractivity: 100.2888 cm^3
• Polarizability: 38.08489 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -3.97
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 3