ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate

• ChemBase ID: 340131
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: C1(CN(C(=O)Nc2c(cc(cc2)OC)C)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1ccc(cc1C)OC)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-4-30-22(27)24(16-19-9-6-5-7-10-19)13-8-14-26(17-24)23(28)25-21-12-11-20(29-3)15-18(21)2/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H,25,28)
• InChIKey: OHYSUYGPWAJQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(4-methoxy-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-{[(4-methoxy-2-methylphenyl)amino]carbonyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.250815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.54662
• LogD (pH = 7.4): 4.54662
• Log P: 4.54662
• Molar Refractivity: 117.8381 cm^3
• Polarizability: 44.987877 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -6.27
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4