ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase ID: 458311
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)Nc1c(cc(cc1)C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-4-30-23(28)25(13-12-21-8-6-5-7-9-21)14-16-27(17-15-25)24(29)26-22-11-10-19(2)18-20(22)3/h5-11,18H,4,12-17H2,1-3H3,(H,26,29)
• InChIKey: HPQCZOVZMRSIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(2,4-dimethylphenyl)carbamoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-{[(2,4-dimethylphenyl)amino]carbonyl}-4-(2-phenylethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999911
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.506374
• LogD (pH = 7.4): 5.506374
• Log P: 5.506374
• Molar Refractivity: 121.1711 cm^3
• Polarizability: 46.07755 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.14
• LOG S: -7.04
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5