1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 705485
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C(=O)(C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H24N2O3/c1-20(25)10-12-22(14-16(20)13-15-7-4-3-5-8-15)19(24)18(23)17-9-6-11-21(17)2/h3-9,11,16,25H,10,12-14H2,1-2H3/t16-,20+/m0/s1
• InChIKey: AILRDIVSKPRGIA-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6964445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0107908
• LogD (pH = 7.4): 2.0107908
• Log P: 2.0107908
• Molar Refractivity: 96.8792 cm^3
• Polarizability: 37.117638 Å^3
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.67
• Polar Surface Area: 62.54 Å^2
• Rotatable Bonds: 4