1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 844774
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C18H23N3O4/c1-18(25)7-8-20(10-14(18)9-13-5-3-2-4-6-13)16(23)12-21-11-15(22)19-17(21)24/h2-6,14,25H,7-12H2,1H3,(H,19,22,24)/t14-,18+/m0/s1
• InChIKey: SGXYUAJIQNSLMV-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methyl-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45185184
• LogD (pH = 7.4): -0.45441172
• Log P: -0.45181912
• Molar Refractivity: 91.1179 cm^3
• Polarizability: 35.26506 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.22
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4