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

• ChemBase ID: 828012
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: N1(C(=O)CNC(=O)N)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CNC(=O)N
• InChI: InChI=1S/C16H23N3O3/c1-16(22)7-8-19(14(20)10-18-15(17)21)11-13(16)9-12-5-3-2-4-6-12/h2-6,13,22H,7-11H2,1H3,(H3,17,18,21)/t13-,16+/m0/s1
• InChIKey: XDJBAYZPQONQSO-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.3654325
• LogD (pH = 7.4): -0.36543253
• Log P: -0.3654325
• Molar Refractivity: 83.2144 cm^3
• Polarizability: 32.20691 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.531598
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.52
• LOG S: -1.87
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3