1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 485838
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C20H31N3O2/c1-16-5-4-6-18(13-16)22-11-9-21(10-12-22)15-19(24)23-8-7-20(3,25)17(2)14-23/h4-6,13,17,25H,7-12,14-15H2,1-3H3/t17-,20+/m1/s1
• InChIKey: SDZSNALUZBAJMM-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: (3R*,4S*)-3,4-dimethyl-1-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44277522
• LogD (pH = 7.4): 1.5642127
• Log P: 1.6381832
• Molar Refractivity: 102.057 cm^3
• Polarizability: 39.069775 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -3.97
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 3