N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide

• ChemBase ID: 776857
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CC[C@]([C@@H](C1)C)(C)O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-13-11-20(10-8-17(13,2)22)12-16(21)19-9-7-14-3-5-15(18)6-4-14/h3-6,13,22H,7-12H2,1-2H3,(H,19,21)/t13-,17+/m1/s1
• InChIKey: OLQXNBGNKYBJNC-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.531493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43497065
• LogD (pH = 7.4): 1.2799865
• Log P: 1.780025
• Molar Refractivity: 89.7429 cm^3
• Polarizability: 35.07483 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -3.84
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5