ethyl 3-benzyl-1-[(4-acetamidophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 503039
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(NC(=O)C)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)NC(=O)C)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-3-29-23(28)24(16-20-8-5-4-6-9-20)14-7-15-26(18-24)17-21-10-12-22(13-11-21)25-19(2)27/h4-6,8-13H,3,7,14-18H2,1-2H3,(H,25,27)
• InChIKey: YJPHQHWYZMMPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(4-acetamidophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(4-acetamidophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[4-(acetylamino)benzyl]-3-benzyl-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8156919
• LogD (pH = 7.4): 2.4073768
• Log P: 4.01846
• Molar Refractivity: 116.4063 cm^3
• Polarizability: 44.780426 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -3.98
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6